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- ChemComp-C4Y: 1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea -

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Basic information

EntryDatabase: PDB chemical components / ID: C4Y
NameName: 1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea

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Chemical information

Composition
Formula: C20H24N4O2 / Number of atoms: 50 / Formula weight: 352.43 / Formal charge: 0
Others

5ccs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C4Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5CCS
History
Create componentJul 2, 2015
Initial releaseJul 20, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01N(Cc1ccc(cc1)N)C(=O)NCC(=O)N2CCCC2c3ccccc3
CACTVS 3.385Nc1ccc(CNC(=O)NCC(=O)N2CCC[CH]2c3ccccc3)cc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3ccccc3)cc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N

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InChI

InChI 1.03InChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1

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InChIKey

InChI 1.03DBVKUBKWQMJAPI-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea
OpenEye OEToolkits 1.9.21-[(4-aminophenyl)methyl]-3-[2-oxidanylidene-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]urea

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PDB entries

Showing all 1 items

PDB-5ccs:
Human Cyclophilin D Complexed with Inhibitor

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