Chemical Components in the PDB

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CEF : Summary

Code

CEF

One-letter code

X

Molecule name

CEFOTAXIME, C3' cleaved, open, bound form

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-[1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid

Formula

C14 H15 N5 O5 S2

Formal charge

0

Molecular weight

397.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CON=C(C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2
SMILES OpenEye OEToolkits 1.7.6 CON=C(c1csc(n1)N)C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O
Canonical SMILES CACTVS 3.385 CO\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 CO/N=C(/c1csc(n1)N)\C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O

IUPAC InChI

InChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1

IUPAC InChI key

NRYMPLKBKFIWQC-YVCCLBOHSA-N
CEF

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2017-03-02

Status

Released

Obsoleted

Not Assigned