Chemical Components in the PDB

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PCX : Summary

Code

PCX

One-letter code

X

Molecule name

DEOXYGUANIDINOPROCLAVAMINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid
OpenEye OEToolkits 1.5.0 (2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid

Formula

C9 H16 N4 O3

Formal charge

0

Molecular weight

228.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N1C(=O)CC1)CCCNC(=[N@H])N
SMILES CACTVS 3.341 NC(=N)NCCC[CH](N1CCC1=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(N)NCCCC(C(=O)O)N1CCC1=O
Canonical SMILES CACTVS 3.341 NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)N1CCC1=O

IUPAC InChI

InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1

IUPAC InChI key

UYADDEKIZFRINK-LURJTMIESA-N
PCX

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned