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- ChemComp-6XP: (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XP
NameName: (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide

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Chemical information

Composition
Formula: C18H18ClN3O3 / Number of atoms: 43 / Formula weight: 359.807 / Formal charge: 0
Others

3zze

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6XP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZZE
History
Create componentAug 31, 2011
Modify descriptorSep 5, 2014
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 12.01Clc1ccc(c2c1C(C(=O)N2)NNC(=O)C(c3ccc(O)cc3)C)C
CACTVS 3.385C[CH](C(=O)NN[CH]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2Cc1ccc(c2c1NC(=O)C2NNC(=O)C(C)c3ccc(cc3)O)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H](C(=O)NN[C@H]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2Cc1ccc(c2c1NC(=O)C2NNC(=O)[C@@H](C)c3ccc(cc3)O)Cl

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InChI

InChI 1.03InChI=1S/C18H18ClN3O3/c1-9-3-8-13(19)14-15(9)20-18(25)16(14)21-22-17(24)10(2)11-4-6-12(23)7-5-11/h3-8,10,16,21,23H,1-2H3,(H,20,25)(H,22,24)/t10-,16?/m0/s1

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InChIKey

InChI 1.03QYEVTRORXICGHU-VQVVDHBBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide
OpenEye OEToolkits 1.9.2(2S)-N'-(4-chloranyl-7-methyl-2-oxidanylidene-1,3-dihydroindol-3-yl)-2-(4-hydroxyphenyl)propanehydrazide

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PDB entries

Showing all 1 items

PDB-3zze:
Crystal structure of C-MET kinase domain in complex with N'-((3Z)-4- chloro-7-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4- hydroxyphenyl)propanohydrazide

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