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- ChemComp-177: 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-C... -

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Basic information

EntryDatabase: PDB chemical components / ID: 177
NameName: 1-[2-amino-2-cyclohexyl-acetyl]-pyrrolidine-3-carboxylic acid 5-chloro-2-(2-ethylcarbamoyl-ethoxy)-benzylamide

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Chemical information

Composition
Formula: C24H35ClN4O4 / Number of atoms: 68 / Formula weight: 479.012 / Formal charge: 0
Others

1ta6

PG9

PRO

01X

NEH

Type: peptide-like / PDB classification: HETAIN / Three letter code: 177 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1TA6 / Subcomponent: PG9, PRO, 01X, NEH
History
Create componentMay 25, 2004
Modify subcomponent listFeb 24, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / 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 12.01O=C(NCc1cc(Cl)ccc1OCC(=O)NCC)C3N(C(=O)C(N)C2CCCCC2)CCC3
CACTVS 3.370CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)C3CCCCC3
OpenEye OEToolkits 1.7.0CCNC(=O)COc1ccc(cc1CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)N)Cl

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SMILES CANONICAL

CACTVS 3.370CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C3CCCCC3
OpenEye OEToolkits 1.7.0CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C3CCCCC3)N)Cl

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InChI

InChI 1.03InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1

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InChIKey

InChI 1.03BMHVHOJXEQTIEA-SIKLNZKXSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2R)-2-amino-2-cyclohexylacetyl]-N-{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl}-L-prolinamide
OpenEye OEToolkits 1.7.0(2S)-1-[(2R)-2-azanyl-2-cyclohexyl-ethanoyl]-N-[[5-chloro-2-[2-(ethylamino)-2-oxo-ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1ta6:
Crystal structure of thrombin in complex with compound 14b

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