3D structure for (1R)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid (DB07772)

6852147
  -OEChem-10311712453D

48 49  0     1  0  0  0  0  0999 V2000
    2.5734    2.0276    0.1602 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -1.0819    0.4439 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -2.4786    1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -0.0361    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -1.1119   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    2.1182    1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    3.1856   -0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1463   -0.8255   -0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    0.7079   -0.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -0.6632   -0.0306 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294   -1.6252   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -1.7118   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -3.0298   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    1.5302    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    1.8677   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.8115    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.7506    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    1.4751   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.4187    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    0.3433    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    1.1203   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.8265    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404    0.7276   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -1.2194    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -0.4423   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4868   -2.0322    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -0.6708    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -1.2329   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    0.8301   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -2.3240   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -2.1853   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -0.7328   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -2.9910    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -3.5851   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -3.6095   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    2.4175   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.5511    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.9285    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -0.0482    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    1.7278   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -0.1167    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433    2.0542   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.4786    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    1.3402   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -2.1421    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5636   -2.1832    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3018   -1.9527    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -2.8997    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07772

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)C1=CC=C(C=C1)S(=O)(=O)N[C@@H](C(C)C)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m1/s1

> <INCHI_KEY>
BZVYQWLRCHLAGK-QGZVFWFLSA-N

> <FORMULA>
C17H22NO6PS

> <MOLECULAR_WEIGHT>
399.398

> <EXACT_MASS>
399.090544643

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20124488554424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-{4'-methoxy-[1,1'-biphenyl]-4-sulfonamido}-2-methylpropyl]phosphonic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.4291565313333328

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.011197601306721

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4801571641538018

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8260993101224035

> <JCHEM_POLAR_SURFACE_AREA>
112.92999999999999

> <JCHEM_REFRACTIVITY>
98.9228

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-{4'-methoxy-[1,1'-biphenyl]-4-sulfonamido}-2-methylpropylphosphonic acid

> <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 (1R)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid (DB07772)

Structure for (1R)-1-{[(4'-methoxy-1,1'-biphenyl-4-yl)sulfonyl]amino}-2-methylpropylphosphonic acid (DB07772)