Chemical Components in the PDB

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NCD : Summary

Code

NCD

One-letter code

X

Molecule name

N-CARBAMOYL-L-ASPARTATE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-carbamoyl-L-aspartic acid
OpenEye OEToolkits 1.5.0 (2S)-2-(aminocarbonylamino)butanedioic acid

Formula

C5 H8 N2 O5

Formal charge

0

Molecular weight

176.127 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)N)CC(=O)O
SMILES CACTVS 3.341 NC(=O)N[CH](CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(=O)O)NC(=O)N)C(=O)O
Canonical SMILES CACTVS 3.341 NC(=O)N[C@@H](CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H](C(=O)O)NC(=O)N)C(=O)O

IUPAC InChI

InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1

IUPAC InChI key

HLKXYZVTANABHZ-REOHCLBHSA-N
NCD

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned