Chemical Components in the PDB

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P1C : Summary

Code

P1C

One-letter code

X

Molecule name

DEACETOXYCEPHALOSPORIN-C

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
OpenEye OEToolkits 1.5.0 (6R,7R)-7-[[(5R)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula

C14 H19 N3 O6 S

Formal charge

0

Molecular weight

357.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)N)C)C(=O)O
SMILES CACTVS 3.341 CC1=C(N2[CH](SC1)[CH](NC(=O)CCC[CH](N)C(O)=O)C2=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O
Canonical SMILES CACTVS 3.341 CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O

IUPAC InChI

InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1

IUPAC InChI key

NNQIJOYQWYKBOW-JWKOBGCHSA-N
P1C

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned