3D structure for 7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem (DB02816)

5288206
  -OEChem-10051720033D

28 29  0     1  0  0  0  0  0999 V2000
   -0.4557   -0.7158    2.1325 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -3.0769   -0.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    1.0895   -1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    1.5630    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    1.9327   -0.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.9837   -0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    0.6170    1.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    1.7030    0.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -1.0461    0.8269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5514    0.1851    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -1.8777   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    1.0023   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -1.8234   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    0.0230    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    0.2830    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -2.9071   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    3.0510   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    0.9811   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.6747    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    1.0115   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -2.4986   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -1.0663   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.1424    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483   -3.5232   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.9385   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    3.0639   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    3.9694   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    1.7183   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(SC=C(NC=C1C=O)C(O)=O)C1=CN(C)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1

> <INCHI_KEY>
BCPHJDLBOJMWOD-VIFPVBQESA-N

> <FORMULA>
C10H10N4O3S

> <MOLECULAR_WEIGHT>
266.276

> <EXACT_MASS>
266.047360896

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.013722679189981

> <JCHEM_AVERAGE_POLARIZABILITY>
24.724553089220514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.797800233333333

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.856355542206975

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.140965373893893

> <JCHEM_PKA_STRONGEST_BASIC>
0.03359694279359287

> <JCHEM_POLAR_SURFACE_AREA>
97.11

> <JCHEM_REFRACTIVITY>
77.73659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem (DB02816)

Structure for 7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem (DB02816)