3D structure for Deacetoxycephalosporin C (DB03938)

160139
  -OEChem-12101917013D

43 44  0     1  0  0  0  0  0999 V2000
   -0.5201   -1.7138   -0.0345 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    2.5497   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    3.1348   -0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101    0.3749   -0.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    0.7140    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -1.8445   -1.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -2.6185    0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    0.2077   -0.4088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    1.1531    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801   -0.4450    0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.3873   -1.0758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4986    0.9913   -0.9408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8826    1.4873   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -0.5029    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.6726   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -1.8512    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    2.2278    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    2.1385    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -2.7173    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    0.8808    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    0.2627    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    0.7895   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -0.4210   -0.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3226   -1.7384   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -0.6763   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    1.4178   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.4728    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -3.1677   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -3.4515    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    3.0334    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    2.1708    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.0171    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.9125    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282   -2.1533    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -3.2285    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -3.4731   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    0.7647   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    1.7060   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -0.3849   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2194    0.8798   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    0.4474    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -0.5429    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -2.6941   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 40  1  0  0  0  0
  5 21  2  0  0  0  0
  6 24  1  0  0  0  0
  6 43  1  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 23  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1

> <INCHI_KEY>
NNQIJOYQWYKBOW-JWKOBGCHSA-N

> <FORMULA>
C14H19N3O6S

> <MOLECULAR_WEIGHT>
357.382

> <EXACT_MASS>
357.099456045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95396480893774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(5R)-5-amino-5-carboxypentanamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-3.527508465139017

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6296930437045556

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8366832659612575

> <JCHEM_PKA_STRONGEST_BASIC>
9.225032044108778

> <JCHEM_POLAR_SURFACE_AREA>
150.03

> <JCHEM_REFRACTIVITY>
84.50099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <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 Deacetoxycephalosporin C (DB03938)

Structure for Deacetoxycephalosporin C (DB03938)