Chemical Components in the PDB

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ACA : Summary

Code

ACA

One-letter code

X

Molecule name

6-AMINOHEXANOIC ACID

Synonyms

AMINOCAPROIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 6-aminohexanoic acid
OpenEye OEToolkits 1.5.0 6-aminohexanoic acid

Formula

C6 H13 N O2

Formal charge

0

Molecular weight

131.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCN
SMILES CACTVS 3.341 NCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CCC(=O)O)CCN
Canonical SMILES CACTVS 3.341 NCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCC(=O)O)CCN

IUPAC InChI

InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

IUPAC InChI key

SLXKOJJOQWFEFD-UHFFFAOYSA-N

Is part of

ARX
ACA

wwPDB Information

Atom count

22 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE LINKING

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned