3D structure for 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid (DB02449)

444789
  -OEChem-10051719553D

65 69  0     1  0  0  0  0  0999 V2000
    3.7302   -2.2747    0.4018 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -2.9656    1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -2.9230   -0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6844   -0.1055   -2.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   -1.3757   -0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585   -0.8514    0.2766 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -0.7422    0.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    2.9033   -1.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.0298    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    0.3635   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -1.3704    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    0.4150   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -1.3152    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -0.0608   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -1.1848    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0622    1.0888   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8216   -1.2385   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -1.3726    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -1.3430   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.8577    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -1.7059    1.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -1.6763   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.0700   -0.8189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3916    1.0605   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1510   -1.2666   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    1.4468   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    2.0152   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9360   -0.1171   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    2.1624    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    2.7275   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    2.4698   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -0.6036   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    1.8769    1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    3.0227    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    2.1668    2.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    2.7309    2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    0.7242    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.3590   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    1.3414   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -1.6522    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -2.1788    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.6405   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    1.2350    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.6423    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -2.3223    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488    2.0130    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -2.1498   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399   -1.2458    2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -1.2172   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -1.8317    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.7855   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -0.3685   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0025    1.9558   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5740   -2.1815   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    1.9465   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    1.7159    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -0.4690    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706   -0.1386   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    2.5291   -2.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    3.2947   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4395    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    3.4608    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.9476    3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    2.9461    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806   -0.4446   -2.5412 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  7  1  0  0  0  0
  1 20  1  0  0  0  0
  4 32  1  0  0  0  0
  4 65  1  0  0  0  0
  5 32  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 57  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 60  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 24  1  0  0  0  0
 16 46  1  0  0  0  0
 17 25  2  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 32  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 59  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  2  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02449

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CNC2=CC=CC=C12)(NS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m0/s1

> <INCHI_KEY>
ULOTXPTWJAUGGE-MHZLTWQESA-N

> <FORMULA>
C28H29N3O4S

> <MOLECULAR_WEIGHT>
503.613

> <EXACT_MASS>
503.187877121

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995953314420819

> <JCHEM_AVERAGE_POLARIZABILITY>
54.12991893975702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(1H-indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.429289139868752

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.884324329647658

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674523588636443

> <JCHEM_PKA_STRONGEST_BASIC>
3.6885522835562448

> <JCHEM_POLAR_SURFACE_AREA>
102.5

> <JCHEM_REFRACTIVITY>
140.6108

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid (DB02449)

Structure for 3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid (DB02449)