Chemical Components in the PDB

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0MU : Summary

Code

0MU

One-letter code

X

Molecule name

(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Synonyms

CEPHALOSPORIN C, bound form

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Formula

C16 H23 N3 O8 S

Formal charge

0

Molecular weight

417.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CC(=O)OC[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)OCC1CSC(N=C1C(=O)O)C(C=O)NC(=O)CCCC(C(=O)O)N
Canonical SMILES CACTVS 3.370 CC(=O)OC[C@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)OCC1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)CCC[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C16H23N3O8S/c1-8(21)27-6-9-7-28-14(19-13(9)16(25)26)11(5-20)18-12(22)4-2-3-10(17)15(23)24/h5,9-11,14H,2-4,6-7,17H2,1H3,(H,18,22)(H,23,24)(H,25,26)/t9-,10+,11+,14+/m0/s1

IUPAC InChI key

KPDUYBJZYVMEKK-ICUOPCATSA-N
0MU

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Amino Acid

Type description

D-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-05

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned