Chemical Components in the PDB

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GBC : Summary

Code

GBC

One-letter code

X

Molecule name

GABACULINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-3-aminocyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0 3-aminocyclohexene-1-carboxylic acid

Formula

C7 H11 N O2

Formal charge

0

Molecular weight

141.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1=CC(N)CCC1
SMILES CACTVS 3.341 N[CH]1CCCC(=C1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1CC(C=C(C1)C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H]1CCCC(=C1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CC(C=C(C1)C(=O)O)N

IUPAC InChI

InChI=1S/C7H11NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,6H,1-3,8H2,(H,9,10)/t6-/m1/s1

IUPAC InChI key

ZCGFCFMGAXXBTD-ZCFIWIBFSA-N
GBC

wwPDB Information

Atom count

21 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned