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- ChemComp-3ND: (3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlor... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ND
NameName: (3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide

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Chemical information

Composition
Formula: C20H17Cl2N3O2 / Number of atoms: 44 / Formula weight: 402.274 / Formal charge: 0
Others

3ndm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3ND / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NDM
History
Create componentJun 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01O=C(Nc2cc1c(C(=O)N=CC1)cc2Cl)C4C(c3ccc(Cl)cc3)CNC4
CACTVS 3.370Clc1ccc(cc1)[CH]2CNC[CH]2C(=O)Nc3cc4CC=NC(=O)c4cc3Cl
OpenEye OEToolkits 1.7.0c1cc(ccc1C2CNCC2C(=O)Nc3cc4c(cc3Cl)C(=O)N=CC4)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1ccc(cc1)[C@@H]2CNC[C@H]2C(=O)Nc3cc4CC=NC(=O)c4cc3Cl
OpenEye OEToolkits 1.7.0c1cc(ccc1[C@@H]2CNC[C@H]2C(=O)Nc3cc4c(cc3Cl)C(=O)N=CC4)Cl

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InChI

InChI 1.03InChI=1S/C20H17Cl2N3O2/c21-13-3-1-11(2-4-13)15-9-23-10-16(15)20(27)25-18-7-12-5-6-24-19(26)14(12)8-17(18)22/h1-4,6-8,15-16,23H,5,9-10H2,(H,25,27)/t15-,16+/m0/s1

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InChIKey

InChI 1.03WWMMSIAGRVSGLG-JKSUJKDBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
OpenEye OEToolkits 1.7.0(3S,4R)-N-(7-chloro-1-oxo-4H-isoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3ndm:
Crystal structure of Rho-Associated Protein Kinase (ROCK1) with a potent isoquinolone derivative

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