3D structure for (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid (DB02331)

447369
  -OEChem-10051719533D

58 62  0     1  0  0  0  0  0999 V2000
    0.9654    2.3166   -1.9297 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    4.8636   -0.4717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.9252    1.1655 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -0.5086    0.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -0.9034   -2.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    1.5752    1.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -2.4803   -1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.2874    0.6381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -0.8548    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1206   -1.8791    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -1.2301    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -0.9165    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -2.0986    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    1.0823    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -1.4998   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   -0.5994   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -0.5038   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    2.0204    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.3602   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390   -1.3108    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -3.0843   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146   -0.3409   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9651    0.0361   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543   -0.0064   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255   -0.2797    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -1.5140    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -3.2873   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    2.6236   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    2.2815    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517   -2.5023   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2522    0.3062   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8868   -0.3470    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    3.5053   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1632    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    3.7751   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3398    0.2459   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1576   -0.0749    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648   -0.0589   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -1.5414    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -2.8505    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.1328    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -2.2694    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -0.5338   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -0.0962   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -0.5366    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -3.7034   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782    0.1869   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -0.9019    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -4.0570   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870    1.8084    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996   -2.6602   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -1.3503   -3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4091    0.5570   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7376   -0.5966    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    3.9835   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    3.3630    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3403    0.4523   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200   -0.1139    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 52  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 44  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 27  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 31  2  0  0  0  0
 24 47  1  0  0  0  0
 25 32  2  0  0  0  0
 26 30  2  0  0  0  0
 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 36  1  0  0  0  0
 31 53  1  0  0  0  0
 32 37  1  0  0  0  0
 32 54  1  0  0  0  0
 33 35  2  0  0  0  0
 33 55  1  0  0  0  0
 34 35  1  0  0  0  0
 34 56  1  0  0  0  0
 36 37  2  0  0  0  0
 36 57  1  0  0  0  0
 37 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02331

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(N(CC1=CC=C(S1)C1=CC2=CC=CC=C2O1)C(=O)C1=C(Cl)C=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m0/s1

> <INCHI_KEY>
YBULOUKTPCHXAL-DEOSSOPVSA-N

> <FORMULA>
C29H21Cl2NO4S

> <MOLECULAR_WEIGHT>
550.452

> <EXACT_MASS>
549.056834269

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974042483906497

> <JCHEM_AVERAGE_POLARIZABILITY>
56.033465541494806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
7.542811976000001

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.41539204654917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0232988439527833

> <JCHEM_POLAR_SURFACE_AREA>
70.75

> <JCHEM_REFRACTIVITY>
144.87830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid (DB02331)

Structure for (2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid (DB02331)