3D structure for Tazobactam trans-enamine intermediate (DB03445)

Mrv2304 12142316362D

20 20  0  0  0  0            999 V2000
    1.1270   -0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    2.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    2.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2826    0.0000 S   0  0  0  0  0  5  0  0  0  0  0  0
    1.5906    0.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
  8  4  1  0  0  0  0
M  RAD  1  18   2
M  END
> <DATABASE_ID>
DB03445

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN1C=CN=N1)([C@@H](N\C=C\C=O)C(O)=O)[S](=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1

> <INCHI_KEY>
JUNWSLGCXPTCAU-QZWDGIGVSA-N

> <FORMULA>
C10H13N4O5S

> <MOLECULAR_WEIGHT>
301.3

> <EXACT_MASS>
301.060665709

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8417916944577193

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90930607097401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1H-1,2,3-triazol-1-yl)propane-2-sulfonyl

> <JCHEM_LOGP>
-1.5175999999999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.16320150628825

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3244593622353205

> <JCHEM_PKA_STRONGEST_BASIC>
0.7611184983756363

> <JCHEM_POLAR_SURFACE_AREA>
131.25

> <JCHEM_REFRACTIVITY>
78.63279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-carboxy-2-methyl-1-{[(1E)-3-oxoprop-1-en-1-yl]amino}-3-(1,2,3-triazol-1-yl)propane-2-sulfonyl

> <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 Tazobactam trans-enamine intermediate (DB03445)

Structure for Tazobactam trans-enamine intermediate (DB03445)