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- ChemComp-3NC: cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NC
NameName: cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide

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Chemical information

Composition
Formula: C16H18ClN3O2 / Number of atoms: 40 / Formula weight: 319.786 / Formal charge: 0
Others

3ncz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NCZ
History
Create componentJun 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / SureChEMBL / 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(Nc2c(Cl)cc1c(C=CNC1=O)c2)C3CCC(N)CC3
CACTVS 3.370N[CH]1CC[CH](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
OpenEye OEToolkits 1.7.0c1c2c(cc(c1NC(=O)C3CCC(CC3)N)Cl)C(=O)NC=C2

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SMILES CANONICAL

CACTVS 3.370N[C@H]1CC[C@H](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
OpenEye OEToolkits 1.7.0c1c2c(cc(c1NC(=O)C3CCC(CC3)N)Cl)C(=O)NC=C2

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InChI

InChI 1.03InChI=1S/C16H18ClN3O2/c17-13-8-12-10(5-6-19-16(12)22)7-14(13)20-15(21)9-1-3-11(18)4-2-9/h5-9,11H,1-4,18H2,(H,19,22)(H,20,21)/t9-,11+

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InChIKey

InChI 1.03WHXKGHDWNQPZNP-JGZJWPJOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
OpenEye OEToolkits 1.7.04-azanyl-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-3ncz:
X-Ray Co-structure of Rho-Associated Protein Kinase (ROCK1) with a potent 2H-isoquinolin-1-one inhibitor

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