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- ChemComp-GBN: [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: GBN
NameName: [1-(aminomethyl)cyclohexyl]acetic acid / Synonyms: GABAPENTIN

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Chemical information

Composition
Formula: C9H17NO2 / Number of atoms: 29 / Formula weight: 171.237 / Formal charge: 0
Others

2coi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GBN / Model coordinates PDB-ID: 2COI
History
Create componentMay 19, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341NCC1(CCCCC1)CC(O)=O
OpenEye OEToolkits 1.5.0C1CCC(CC1)(CC(=O)O)CN

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InChI

InChI 1.03InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

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InChIKey

InChI 1.03UGJMXCAKCUNAIE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[1-(aminomethyl)cyclohexyl]acetic acid
OpenEye OEToolkits 1.5.02-[1-(aminomethyl)cyclohexyl]ethanoic acid

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PDB entries

Showing all 5 items

PDB-2a1h:
X-ray crystal structure of human mitochondrial branched chain aminotransferase (BCATm) complexed with gabapentin

PDB-2coi:
Crystal structure of oxidized human cytosolic branched-chain aminotransferase complexed with gabapentin

PDB-2coj:
Crystal structure of reduced human cytosolic branched-chain aminotransferase complexed with gabapentin

PDB-2ej3:
Crystal Structure of T.th.HB8 Branched-Chain Amino Acid Aminotransferase Complexed with Gabapentin

PDB-8fd7:
Structure of the human L-type voltage-gated calcium channel Cav1.2 complexed with gabapentin

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