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- ChemComp-J60: 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: J60
NameName: 5-[(E)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

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Chemical information

Composition
Formula: C22H27ClN4O2 / Number of atoms: 56 / Formula weight: 414.928 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: J60 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentNov 29, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(NCCN(CC)CC)c1c(c(nc1C)/C=C3/c2cc(Cl)ccc2NC3=O)C
CACTVS 3.341CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc23)c1C
OpenEye OEToolkits 1.5.0CCN(CC)CCNC(=O)c1c(c([nH]c1C)C=C2c3cc(ccc3NC2=O)Cl)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

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InChIKey

InChI 1.03XPLJEFSRINKZLC-ATVHPVEESA-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-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
OpenEye OEToolkits 1.5.05-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-diethylaminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

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