Chemical Components in the PDB

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ASP : Summary

Code

ASP

One-letter code

D

Molecule name

ASPARTIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 L-aspartic acid
OpenEye OEToolkits 1.7.0 (2S)-2-azanylbutanedioic acid

Formula

C4 H7 N O4

Formal charge

0

Molecular weight

133.103 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(N)C(=O)O
SMILES CACTVS 3.370 N[CH](CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 C(C(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.370 N[C@@H](CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C([C@@H](C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

IUPAC InChI key

CKLJMWTZIZZHCS-REOHCLBHSA-N

Is part of

0ZB , 5YB , CCR , QRG , RX4 , VRG , SDR
ASP

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned