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- ChemComp-5Z5: 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5Z5
NameName: 5-[(Z)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

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Chemical information

Composition
Formula: C17H16ClN3O2 / Number of atoms: 39 / Formula weight: 329.781 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5Z5
History
Create componentApr 25, 2006
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(NC)c1c(c(nc1C)/C=C3/c2cc(Cl)ccc2NC3=O)C
CACTVS 3.341CNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc23)c1C
OpenEye OEToolkits 1.5.0Cc1c([nH]c(c1C(=O)NC)C)C=C2c3cc(ccc3NC2=O)Cl

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SMILES CANONICAL

CACTVS 3.341CNC(=O)c1c(C)[nH]c(\C=C\2C(=O)Nc3ccc(Cl)cc\23)c1C
OpenEye OEToolkits 1.5.0Cc1c([nH]c(c1C(=O)NC)C)\C=C/2\c3cc(ccc3NC2=O)Cl

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InChI

InChI 1.03InChI=1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-

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InChIKey

InChI 1.03FIRPCWHHIWFKCD-GHXNOFRVSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(Z)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
OpenEye OEToolkits 1.5.05-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-2jav:
Human Kinase with pyrrole-indolinone ligand

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