Chemical Components in the PDB

pdbe.org/chem
spacer

CFX : Summary

Code

CFX

One-letter code

X

Molecule name

CEFOXITIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (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
OpenEye OEToolkits 1.5.0 (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

Formula

C16 H17 N3 O7 S2

Formal charge

0

Molecular weight

427.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N1C(=C(CSC1C2(OC)NC(=O)Cc3sccc3)COC(=O)N)C(=O)O
SMILES CACTVS 3.341 CO[C]1(NC(=O)Cc2sccc2)[CH]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
SMILES OpenEye OEToolkits 1.5.0 COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3
Canonical SMILES CACTVS 3.341 CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3

IUPAC InChI

InChI=1S/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

IUPAC InChI key

WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
CFX

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-02-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned