Chemical Components in the PDB

pdbe.org/chem
spacer

CPW : Summary

Code

CPW

One-letter code

X

Molecule name

(S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-(2,4-dioxo-6,7-dihydro-5H-cyclopenta[e]pyrimidin-1-yl)propanoic acid

Formula

C10 H13 N3 O4

Formal charge

0

Molecular weight

239.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CN1C2=C(C(=O)NC1=O)CCC2
SMILES CACTVS 3.341 N[CH](CN1C(=O)NC(=O)C2=C1CCC2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1CC2=C(C1)N(C(=O)NC2=O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CN1C(=O)NC(=O)C2=C1CCC2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CC2=C(C1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1

IUPAC InChI key

VSGUEKZRMJVQOH-LURJTMIESA-N
CPW

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned