Chemical Components in the PDB

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KCP : Summary

Code

KCP

One-letter code

X

Molecule name

2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID

Synonyms

HYDROLYZED CEPHALOTHIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[(1R)-2-hydroxy-2-oxo-1-(2-thiophen-2-ylethanoylamino)ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Formula

C14 H16 N2 O5 S2

Formal charge

0

Molecular weight

356.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)C
SMILES CACTVS 3.341 CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(NC(SC1)C(C(=O)O)NC(=O)Cc2cccs2)C(=O)O
Canonical SMILES CACTVS 3.341 CC1=C(N[C@@H](SC1)[C@H](NC(=O)Cc2sccc2)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(N[C@@H](SC1)[C@@H](C(=O)O)NC(=O)Cc2cccs2)C(=O)O

IUPAC InChI

InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1

IUPAC InChI key

JRYZEMHNDUZNMI-RYUDHWBXSA-N
KCP

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned