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- ChemComp-6TH: (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chlo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TH
NameName: (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C22H32ClN3O3 / Number of atoms: 61 / Formula weight: 421.961 / Formal charge: 0
Others

5lce

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LCE
History
Create componentJun 21, 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 3.385N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO
OpenEye OEToolkits 2.0.5c1cc(c(cc1Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N)CO

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SMILES CANONICAL

CACTVS 3.385N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CO
OpenEye OEToolkits 2.0.5c1cc(c(cc1Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N)CO

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InChI

InChI 1.03InChI=1S/C22H32ClN3O3/c23-18-9-8-16(14-27)17(12-18)13-25-21(28)20-7-4-10-26(20)22(29)19(24)11-15-5-2-1-3-6-15/h8-9,12,15,19-20,27H,1-7,10-11,13-14,24H2,(H,25,28)/t19-,20+/m1/s1

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InChIKey

InChI 1.03DQPDUJDTFYTAKL-UXHICEINSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5lce:
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide

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