3D structure for (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid (DB06951)

444650
  -OEChem-10051720533D

38 38  0     1  0  0  0  0  0999 V2000
   -0.4532    1.8689    0.4991 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    2.5973   -0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    2.5838    1.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.9392    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -2.6360   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    0.2196    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -1.8977    1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    0.6756    0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -0.2765   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0646   -0.3059   -0.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9770    1.0273   -1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -0.6010    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -1.6678    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.0198   -1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    0.8926    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    0.5268    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.5120   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.6365   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553   -0.2439    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -0.2587   -1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -1.4602   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254   -1.0697   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -0.1094   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    1.8616   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    1.2538   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.4645    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    1.9703   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    0.8811   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    0.2162   -2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    0.8152    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    0.8024   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202   -0.5323    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537   -0.5555   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -2.1432    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -3.5158   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1769   -0.8106   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888   -2.1026    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -2.1181   -1.5852 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  8  1  0  0  0  0
  1 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06951

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC)(C(O)=O)[C@]([H])(NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1

> <INCHI_KEY>
KPHLTCNXHCHMOW-MNOVXSKESA-N

> <FORMULA>
C13H17NO6S

> <MOLECULAR_WEIGHT>
315.342

> <EXACT_MASS>
315.077657971

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.993820064667105

> <JCHEM_AVERAGE_POLARIZABILITY>
29.73394592462334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-ethyl-3-(4-methylbenzenesulfonamido)butanedioic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.7088646246666663

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.823285568632151

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1509966449397537

> <JCHEM_POLAR_SURFACE_AREA>
120.77

> <JCHEM_REFRACTIVITY>
73.94319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 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 (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid (DB06951)

Structure for (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid (DB06951)