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- ChemComp-176: 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID ... -

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Basic information

EntryDatabase: PDB chemical components / ID: 176
NameName: 1-(2-amino-3,3-diphenyl-propionyl)-pyrrolidine-3-carboxylic acid 2,5-dichloro-benzylamide

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Chemical information

Composition
Formula: C27H27Cl2N3O2 / Number of atoms: 61 / Formula weight: 496.428 / Formal charge: 0
Others

1ta2

00O

PRO

01V

Type: peptide-like / PDB classification: HETAIN / Three letter code: 176 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1TA2 / Subcomponent: 00O, PRO, 01V
History
Create componentMay 25, 2004
Modify subcomponent listFeb 24, 2011
Modify descriptorJun 4, 2011
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 12.01O=C(NCc1cc(Cl)ccc1Cl)C4N(C(=O)C(N)C(c2ccccc2)c3ccccc3)CCC4
CACTVS 3.370N[CH](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4cc(Cl)ccc4Cl
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4cc(ccc4Cl)Cl)N

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SMILES CANONICAL

CACTVS 3.370N[C@H](C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4cc(Cl)ccc4Cl
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[C@H]3C(=O)NCc4cc(ccc4Cl)Cl)N

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InChI

InChI 1.03InChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25+/m0/s1

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InChIKey

InChI 1.03VTUWWZYFAXSACB-UKILVPOCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
OpenEye OEToolkits 1.7.0(2S)-1-[(2R)-2-azanyl-3,3-diphenyl-propanoyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1ta2:
Crystal structure of thrombin in complex with compound 1

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