Chemical Components in the PDB

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GBN : Summary

Code

GBN

One-letter code

X

Molecule name

[1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID

Synonyms

GABAPENTIN

Systematic names

ProgramVersionName
ACDLabs 10.04 [1-(aminomethyl)cyclohexyl]acetic acid
OpenEye OEToolkits 1.5.0 2-[1-(aminomethyl)cyclohexyl]ethanoic acid

Formula

C9 H17 N O2

Formal charge

0

Molecular weight

171.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC1(CN)CCCCC1
SMILES CACTVS 3.341 NCC1(CCCCC1)CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)(CC(=O)O)CN
Canonical SMILES CACTVS 3.341 NCC1(CCCCC1)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)(CC(=O)O)CN

IUPAC InChI

InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

IUPAC InChI key

UGJMXCAKCUNAIE-UHFFFAOYSA-N
GBN

wwPDB Information

Atom count

29 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned