Chemical Components in the PDB

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CEN : Summary

Code

CEN

One-letter code

X

Molecule name

7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID

Synonyms

GLUTARYL 7-AMINO CEPHALOSPORANIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R,7R)-3-[(acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 (6R,7R)-3-(acetyloxymethyl)-7-[(5-hydroxy-5-oxo-pentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula

C15 H18 N2 O8 S

Formal charge

0

Molecular weight

386.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N1C(=C(CSC1C2NC(=O)CCCC(=O)O)COC(=O)C)C(=O)O
SMILES CACTVS 3.341 CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)CCCC(O)=O)C2=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O
Canonical SMILES CACTVS 3.341 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(O)=O)C2=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O

IUPAC InChI

InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1

IUPAC InChI key

IXUSDMGLUJZNFO-BXUZGUMPSA-N
CEN

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned