3D structure for (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID (DB08641)

6323527
  -OEChem-10051721243D

39 39  0     1  0  0  0  0  0999 V2000
    0.2058    1.9636   -0.8879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    1.9104    1.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0454    1.5884   -0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    3.0290    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    2.2738   -2.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -3.0054   -0.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -1.7765   -0.3981 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4952   -1.1421    1.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    0.8110   -0.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.1425    0.5060 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6993   -0.1052    0.9275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2538   -1.2023   -0.0134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2104    0.1988    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -1.5272    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    1.2005    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -2.4976    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -2.5166   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    1.0418   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    0.3396   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.0386    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -0.3883   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    0.3109    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.4026    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.4700    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -0.8667   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -0.7092    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668    0.8921    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -0.6146    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -1.9350    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    0.2239   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907   -2.9722    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664   -2.6524   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -2.1541   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -3.4992   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.3315   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    1.5855    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    2.7482    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -0.9335   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    0.3222    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DB08641

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1

> <INCHI_KEY>
JPQYVEFTAZEPOD-BXKDBHETSA-N

> <FORMULA>
C13H16N2O7S

> <MOLECULAR_WEIGHT>
344.34

> <EXACT_MASS>
344.067821566

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0030359832926132

> <JCHEM_AVERAGE_POLARIZABILITY>
31.310173181885197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-formyl-2-[(4-nitrobenzenesulfonamido)methyl]pentanoic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.9541847546666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.49889917455233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0945331276566095

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039577395952107

> <JCHEM_POLAR_SURFACE_AREA>
143.68

> <JCHEM_REFRACTIVITY>
79.30810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-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 (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID (DB08641)

Structure for (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID (DB08641)