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- ChemComp-U4W: N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: U4W
NameName: N-[5-(3,5-difluorobenzyl)-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl) benzamide

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Chemical information

Composition
Formula: C32H36F2N6O2 / Number of atoms: 78 / Formula weight: 574.664 / Formal charge: 0
Others

5ftq

Type: non-polymer / PDB classification: HETAIN / Three letter code: U4W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FTQ
History
Create componentJan 14, 2016
Initial releaseApr 6, 2016
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

CACTVS 3.385CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[CH]6CC[CH](O)CC6)c2
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]6CC[C@H](O)CC6)c2
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)C(=O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F

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InChI

InChI 1.03InChI=1S/C32H36F2N6O2/c1-39-10-12-40(13-11-39)25-5-8-27(30(19-25)35-24-3-6-26(41)7-4-24)32(42)36-31-28-17-20(2-9-29(28)37-38-31)14-21-15-22(33)18-23(34)16-21/h2,5,8-9,15-19,24,26,35,41H,3-4,6-7,10-14H2,1H3,(H2,36,37,38,42)/t24-,26-

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InChIKey

InChI 1.03COPINYWCESNOFK-YOCNBXQISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[5-[[3,5-bis(fluoranyl)phenyl]methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[(4-oxidanylcyclohexyl)amino]benzamide

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PDB entries

Showing all 1 items

PDB-5ftq:
Crystal structure of the ALK kinase domain in complex with Cmpd 17

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