3D structure for N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide (DB01877)

17754173
  -OEChem-10051719433D

42 43  0     1  0  0  0  0  0999 V2000
   -0.0259    1.8058    1.1905 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    2.9935    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    1.8831    2.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -3.8269   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    0.5539    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    2.6138   -1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -0.4775   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954    0.5690    0.8650 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2708   -3.0984    0.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    2.0279   -1.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.4065   -0.5390 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6876   -1.7072    0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5700   -1.0968   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.7834    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    0.9933   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    1.1233    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3218    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    1.3870   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -0.2158    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    0.8493   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -5.0812   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734    0.0480   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -1.2888   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    0.9025   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -1.6218    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.4164   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.3835   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -1.0751    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.8256    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -3.4413    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    2.4872   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    0.1074    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    2.0139   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -0.8286    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    1.0591   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -5.6334   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -4.9396   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -5.6664    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    2.1301   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656   -1.6226   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428   -0.7152    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979   -2.1886   -0.1181 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 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 39  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  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 13  1  0  0  0  0
 12 14  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 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  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
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01877

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CON[C@H]1C[C@@H](N(C1)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1

> <INCHI_KEY>
OJLWCTMBGWSVFC-JOYOIKCWSA-N

> <FORMULA>
C13H19N3O6S

> <MOLECULAR_WEIGHT>
345.371

> <EXACT_MASS>
345.099456045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.018225194857740698

> <JCHEM_AVERAGE_POLARIZABILITY>
33.547160873854104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.613409962666666

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.76011588719061

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.711617621333316

> <JCHEM_PKA_STRONGEST_BASIC>
3.919902956927157

> <JCHEM_POLAR_SURFACE_AREA>
117.2

> <JCHEM_REFRACTIVITY>
91.14529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 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 N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide (DB01877)

Structure for N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide (DB01877)