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- ChemComp-PFY: (3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL]-3-[(3,5-DIMETHYL-4-{[(2S)-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: PFY
NameName: (3Z)-5-[(2,6-dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one

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Chemical information

Composition
Formula: C32H34Cl2N4O4S / Number of atoms: 77 / Formula weight: 641.608 / Formal charge: 0
Others

2wkm

Type: non-polymer / PDB classification: HETAIN / Three letter code: PFY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WKM
History
Create componentJun 15, 2009
Modify aromatic flagJun 4, 2011
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 10.04Clc1cccc(Cl)c1CS(=O)(=O)c2ccc3c(c2)/C(C(=O)N3)=C/c4c(c(c(n4)C)C(=O)N5CCCC5CN6CCCC6)C
CACTVS 3.352Cc1[nH]c(C=C2C(=O)Nc3ccc(cc23)[S](=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[CH]5CN6CCCC6
OpenEye OEToolkits 1.6.1Cc1c([nH]c(c1C(=O)N2CCCC2CN3CCCC3)C)C=C4c5cc(ccc5NC4=O)S(=O)(=O)Cc6c(cccc6Cl)Cl

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SMILES CANONICAL

CACTVS 3.352Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)[S](=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[C@H]5CN6CCCC6
OpenEye OEToolkits 1.6.1Cc1c([nH]c(c1C(=O)N2CCC[C@H]2CN3CCCC3)C)\C=C/4\c5cc(ccc5NC4=O)S(=O)(=O)Cc6c(cccc6Cl)Cl

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InChI

InChI 1.03InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m0/s1

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InChIKey

InChI 1.03OYONTEXKYJZFHA-MVUTXWCHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3Z)-5-[(2,6-dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.6.1(3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

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PDB entries

Showing all 1 items

PDB-2wkm:
X-ray Structure of PHA-00665752 bound to the kinase domain of c-Met

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