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- ChemComp-MQ4: (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: MQ4
NameName: (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C9H10F3NO3 / Number of atoms: 26 / Formula weight: 237.176 / Formal charge: 0
Others

6oia

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MQ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OIA
History
Create componentApr 10, 2019
Initial releaseSep 18, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F
CACTVS 3.385NC1=C(C[CH](C1)C(O)=O)[CH](C=O)C(F)(F)F
OpenEye OEToolkits 2.0.7C1C(CC(=C1C(C=O)C(F)(F)F)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F)(F)F
OpenEye OEToolkits 2.0.7C1[C@@H](CC(=C1[C@@H](C=O)C(F)(F)F)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1

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InChIKey

InChI 1.03FRXHJQNUUVTCON-UJURSFKZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.7(1~{S})-3-azanyl-4-[(2~{S})-1,1,1-tris(fluoranyl)-3-oxidanylidene-propan-2-yl]cyclopent-3-ene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6oia:
(1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase

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