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- ChemComp-44U: beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 44U
NameName: beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide

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Chemical information

Composition
Formula: C23H29N3O2 / Number of atoms: 57 / Formula weight: 379.495 / Formal charge: 0
Others

3da9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 44U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DA9
History
Create componentJun 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=C(NCCC)C3N(C(=O)C(N)C(c1ccccc1)c2ccccc2)CCC3
CACTVS 3.341CCCNC(=O)[CH]1CCCN1C(=O)[CH](N)C(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCCNC(=O)C1CCCN1C(=O)C(C(c2ccccc2)c3ccccc3)N

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SMILES CANONICAL

CACTVS 3.341CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N

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InChI

InChI 1.03InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1

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InChIKey

InChI 1.03HZKKJPDVZGOOPU-PZJWPPBQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
OpenEye OEToolkits 1.5.0(2S)-1-[(2R)-2-amino-3,3-diphenyl-propanoyl]-N-propyl-pyrrolidine-2-carboxamide

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PDB entries

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PDB-3da9:
Crystal structure of thrombin in complex with inhibitor

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