3D structure for 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE (DB07273)

6914644
  -OEChem-10051720593D

35 36  0     1  0  0  0  0  0999 V2000
   -5.1312    0.4226   -1.3356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    0.0693    1.3833 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    1.4072    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -1.0053    2.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    0.9867   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976    1.6051   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -0.4219    0.0602 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6898    2.5300    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.3673    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4578   -1.6583   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -1.7056   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -2.0879   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555    0.8434   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    0.1878    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    1.3755    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -0.9405    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -0.8790    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    1.4371   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    0.3097   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959   -2.1089    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -0.2642    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -2.4168    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.5562   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.5775   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -2.4744    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -1.5216   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -3.1542   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.8708    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990    2.3654   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.7773   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    2.5018    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    3.3762   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119   -2.4289   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002   -2.9474    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -1.9262    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  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
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1S(=O)(=O)C1=C(N)C=C(Cl)C(C)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
OWYKAFABUYXQLE-JTQLQIEISA-N

> <FORMULA>
C12H15ClN2O4S

> <MOLECULAR_WEIGHT>
318.777

> <EXACT_MASS>
318.044105375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998377968975781

> <JCHEM_AVERAGE_POLARIZABILITY>
30.244452729871256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(2-amino-4-chloro-5-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
1.4109058913333334

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.53982721772839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2176557299608626

> <JCHEM_PKA_STRONGEST_BASIC>
1.129674042564573

> <JCHEM_POLAR_SURFACE_AREA>
100.70000000000002

> <JCHEM_REFRACTIVITY>
75.9266

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 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 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE (DB07273)

Structure for 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE (DB07273)