Chemical Components in the PDB

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4KO : Summary

Code

4KO

One-letter code

X

Molecule name

(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia -1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Synonyms

Cefmetazole

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 (6R,7S)-7-[2-(cyanomethylsulfanyl)ethanoylamino]-7-methoxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula

C15 H17 N7 O5 S3

Formal charge

0

Molecular weight

471.534 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CCSCC(=O)NC3(OC)C(=O)N2C(=C(CSc1nnnn1C)CSC23)C(=O)O
SMILES CACTVS 3.370 CO[C]1(NC(=O)CSCC#N)[CH]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C
SMILES OpenEye OEToolkits 1.7.6 Cn1c(nnn1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O
Canonical SMILES CACTVS 3.370 CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O

IUPAC InChI

InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1

IUPAC InChI key

SNBUBQHDYVFSQF-HIFRSBDPSA-N
4KO

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned