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- ChemComp-008: (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 008
NameName: (S)-2-[(R)-3-amino-4-(2-fluoro-phenyl)-butyryl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid amide

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Chemical information

Composition
Formula: C20H22FN3O2 / Number of atoms: 48 / Formula weight: 355.406 / Formal charge: 0
Others

2buc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8 / Model coordinates PDB-ID: 2BUC
History
Create componentJun 9, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04Fc1ccccc1CC(N)CC(=O)N3C(C(=O)N)Cc2c(cccc2)C3
CACTVS 3.341N[CH](CC(=O)N1Cc2ccccc2C[CH]1C(N)=O)Cc3ccccc3F
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CC(N(C2)C(=O)CC(Cc3ccccc3F)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc3ccccc3F
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C[C@H](N(C2)C(=O)C[C@@H](Cc3ccccc3F)N)C(=O)N

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InChI

InChI 1.03InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1

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InChIKey

InChI 1.03OEVYDSSAPNIURZ-AEFFLSMTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
OpenEye OEToolkits 1.5.0(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

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PDB entries

Showing all 1 items

PDB-2buc:
Crystal Structure Of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with a Tetrahydroisoquinoline Inhibitor

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