PDB Chemical Component CFX

Ideal Model

Chemical Description

Name CEFOXITIN
Formula C16 H17 N3 O7 S2
Formal charge 0
Molecular weight 427.452 g/mol
Component type NON-POLYMER

Chemical features

Atom count 45
Chiral atom count 2
Chiral atoms C2 C3
Bond count 47
Aromatic bond count 5

Chemical Identifiers

Systematic name (ACDLabs) (6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Systematic name (OpenEye OEToolkits) (6R,7S)-3-(aminocarbonyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Descriptors

Stereo SMILES (CACTVS) CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
SMILES (CACTVS) CO[C]1(NC(=O)Cc2sccc2)[CH]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
Stereo SMILES (OpenEye) CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3
InChI descriptor InChI=1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1/f/h18,21H,17H2
InChIKey descriptor WZOZEZRFJCJXNZ-BPLXXLJGDR

Status Information

Last modified 2008-10-14
Created 2001-02-16
Release status REL
Processing site PDBJ