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| Ligand Name: NITROCEFIN |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB1139 |
PubChem:
6436140
|
Synonym(s):
- unii-ewp54g0j8f
- ewp54g0j8f
- (6r,7r)-3-[(e)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6r,7r)-7-[[(e)-4-(2,4-dinitrophenyl)-2-(2-thienyl)but-3-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- nitrocefin [ban]
- (7r)-3-((e)-2,4-dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid
- schembl132936
- chembl480517
- bcp20283
- zinc39995635
- db11592
- 3-(2,4-dinitrostyryl)-(6r, 7r)-7-(2-thienylacetamido)-ceph-3-em-4-carboxylic acid, e-isomer
- q1993962
- (6r-(3(e),6alpha,7beta))-3-(2-(2,4-dinitrophenyl)ethenyl)-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
show 13 synonym(s)
|
| DrugBank: DB11592 |
ChEMBL: CHEMBL480517 |
| Canonical SMILES: OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=C\c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |
| Standard InChI: InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1 |
| Molecular Formula: C21H16N4O8S2 |
Mol. Weight: 516.04095 |
logP: 2.559 |
| HBD: 2 | HBA: 9 |
| #Rotatable Bonds: 8 | TPSA: 172.99 |