Chemical Components in the PDB

pdbe.org/chem
spacer

PCV : Summary

Code

PCV

One-letter code

X

Molecule name

5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID

Synonyms

PROCLAVAMINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-amino-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonic acid
OpenEye OEToolkits 1.5.0 (2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid

Formula

C8 H14 N2 O4

Formal charge

0

Molecular weight

202.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N(C(C(=O)O)C(O)CCN)CC1
SMILES CACTVS 3.341 NCC[CH](O)[CH](N1CCC1=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1CN(C1=O)C(C(CCN)O)C(=O)O
Canonical SMILES CACTVS 3.341 NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CN(C1=O)[C@@H]([C@@H](CCN)O)C(=O)O

IUPAC InChI

InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1

IUPAC InChI key

NMCINKPVAOXDJH-VDTYLAMSSA-N
PCV

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned