3D structure for [2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine (DB04172)

5289531
  -OEChem-10051720303D

91 93  0     1  0  0  0  0  0999 V2000
   -2.4828    2.6093   -0.0245 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    2.9854   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    3.4448    0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    1.4122    2.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.3235   -1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -0.2995    1.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -2.4283   -0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    2.3289    1.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -6.5395    0.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287    1.4434   -0.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457    1.4612    1.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.9607    0.6582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1801    0.9951   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -1.0286    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -1.0849    1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    0.3436    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    0.3733   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -1.6431   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.6995    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    1.0067    1.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    0.9789    2.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.0391   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    3.1823    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -1.5514   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -0.9297    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359   -0.8999   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -2.9123   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -3.7338   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    2.9218   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716    1.2085    2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    0.1792    3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.2589   -3.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.2877   -3.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3775   -2.9422   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -3.9730    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -4.4447    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    2.4385    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    3.1637   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -5.8414   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    2.1971   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    2.9223   -2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    2.4390   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.6937    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    1.4872   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -1.8244    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161   -0.4031   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -0.4560    2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -1.8695    2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -2.2572   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -0.8542   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -2.3338    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -0.9121    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    2.7842    2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    1.9682    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    2.0147   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    4.0212    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    3.5474    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7053   -1.4406    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -1.3928   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -3.2244   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    1.7463    3.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7546    1.8070    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    0.2674    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    0.0009    2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    0.7260    4.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800   -0.7953    3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    0.7511   -4.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    0.2063   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845   -0.7635   -3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    0.3538   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    1.8018   -4.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    1.9120   -3.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5693   -2.7198    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7979   -3.9308   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9230   -2.2072   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -3.7924    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -3.9782   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292   -4.9724   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -3.8782    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -4.5019    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    2.2577    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    3.5367   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -5.8012   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -6.4157   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    3.1095   -3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    2.2682   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128   -7.4925   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -6.6194    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7521    1.0906    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    1.5931   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708    1.1122    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  4 20  2  0  0  0  0
  5 28  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 53  1  0  0  0  0
  9 39  1  0  0  0  0
  9 87  1  0  0  0  0
  9 88  1  0  0  0  0
 10 43  1  0  0  0  0
 10 89  1  0  0  0  0
 10 90  1  0  0  0  0
 11 43  2  0  0  0  0
 11 91  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 22  1  0  0  0  0
 17 26  2  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 54  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 55  1  0  0  0  0
 23 29  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 60  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  2  0  0  0  0
 29 38  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 39  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 40  1  0  0  0  0
 37 81  1  0  0  0  0
 38 41  2  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 41 85  1  0  0  0  0
 42 86  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04172

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WATXEHGLYJKXOF-NDEPHWFRSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC1=CC(=CC=C1)C(N)=N)(NS(=O)(=O)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C)C(=O)N1CCN(CC1)C(=O)CCN

> <INCHI_IDENTIFIER>
InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1

> <INCHI_KEY>
WATXEHGLYJKXOF-NDEPHWFRSA-N

> <FORMULA>
C32H48N6O4S

> <MOLECULAR_WEIGHT>
612.826

> <EXACT_MASS>
612.345774744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9919487798490287

> <JCHEM_AVERAGE_POLARIZABILITY>
68.11869728695405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-[2,4,6-tris(propan-2-yl)benzenesulfonamido]propyl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.7717281325716563

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.529635636016831

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.563455561731342

> <JCHEM_PKA_STRONGEST_BASIC>
11.5148370462669

> <JCHEM_POLAR_SURFACE_AREA>
162.67999999999998

> <JCHEM_REFRACTIVITY>
182.55100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for [2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine (DB04172)

Structure for [2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine (DB04172)