3D structure for 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID (DB08493)

5289314
  -OEChem-10051721213D

67 69  0     1  0  0  0  0  0999 V2000
   -2.7283    1.1472   -1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -2.4357    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    3.2819    1.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    1.2260    2.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.7807    0.8792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -0.4329    0.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -2.1875   -0.6031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -0.3720    0.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0157    0.6701    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.8879    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    0.1021    0.0952 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9790    0.4074    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3569   -0.3819   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    1.6002   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.5211   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -0.8135    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.4349    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -2.1262    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.6798   -1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -2.4082   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    0.3379   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -3.3741    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -1.7757    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    1.4172    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962   -3.4547   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    2.2990   -1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    2.1128   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439   -2.8427   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751   -1.5601   -2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    2.8941   -2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    2.8009   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379    1.9236    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -0.1056   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    1.6311    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    0.3741    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -0.6512    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.2317    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307    1.2803    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760   -0.5237   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    0.4053   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138   -0.6374   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187   -0.9257    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.1402    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -1.8879   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -2.1136    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673   -2.9566    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -1.4794   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -2.8327   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193   -1.0504    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -3.0570    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -4.3723    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    2.1913   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020    1.2826    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -3.7235   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -4.2184   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -1.5711   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    2.3787   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516    2.0413   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -2.7415    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380   -2.9254   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -3.7879   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -2.3325   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -1.7898   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -0.6140   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    3.4324   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    3.2676   -3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    3.6181    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  2  0  0  0  0
  3 32  1  0  0  0  0
  3 67  1  0  0  0  0
  4 32  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 49  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 56  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 19  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 27  2  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 32  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 30  1  0  0  0  0
 26 57  1  0  0  0  0
 27 31  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  2  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08493

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(CC(O)=O)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1

> <INCHI_KEY>
AKWKBACKRMYPRV-NQIIRXRSSA-N

> <FORMULA>
C25H35N3O4

> <MOLECULAR_WEIGHT>
441.5631

> <EXACT_MASS>
441.262756623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973188143595534

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71137895724928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13(18),14,16-tetraen-10-yl]carbamoyl}hexanoic acid

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.4745734150000005

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.915041908242841

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.42969551542402

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1781836758009003

> <JCHEM_POLAR_SURFACE_AREA>
100.43

> <JCHEM_REFRACTIVITY>
123.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID (DB08493)

Structure for 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID (DB08493)