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- ChemComp-71U: (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: 71U
NameName: (2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C22H33ClN4O2 / Number of atoms: 62 / Formula weight: 420.976 / Formal charge: 0
Others

5lpd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 71U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LPD
History
Create componentAug 13, 2016
Initial releaseJul 26, 2017
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

CACTVS 3.385NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)CC3CCCCC3
OpenEye OEToolkits 2.0.5c1cc(c(cc1Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N)CN

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CC3CCCCC3
OpenEye OEToolkits 2.0.5c1cc(c(cc1Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N)CN

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InChI

InChI 1.03InChI=1S/C22H33ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h8-9,12,15,19-20H,1-7,10-11,13-14,24-25H2,(H,26,28)/t19-,20+/m1/s1

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InChIKey

InChI 1.03KFAWBGCOGBILHI-UXHICEINSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5lpd:
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(2-(aminomethyl)-5-chlorobenzyl) pyrrolidine-2-carboxamide

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