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- ChemComp-9VS: cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9VS
NameName: cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol

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Chemical information

Composition
Formula: C38H43N7O3 / Number of atoms: 91 / Formula weight: 645.793 / Formal charge: 0
Others

5w2n
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9VS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W2N
History
Create componentJun 15, 2017
Initial releaseSep 11, 2019
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 12.01OC1CCC(CC1)Nc7c(c3ccc(CN2CCN(C)CC2)cc3)cnc(Nc6ccc(C#Cc5nccc(C4OCCO4)c5)cc6)n7
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[CH]7CC[CH](O)CC7
OpenEye OEToolkits 2.0.6CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO7

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[C@H]7CC[C@@H](O)CC7
OpenEye OEToolkits 2.0.6CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO7

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InChI

InChI 1.03InChI=1S/C38H43N7O3/c1-44-18-20-45(21-19-44)26-28-2-7-29(8-3-28)35-25-40-38(43-36(35)41-31-12-14-34(46)15-13-31)42-32-9-4-27(5-10-32)6-11-33-24-30(16-17-39-33)37-47-22-23-48-37/h2-5,7-10,16-17,24-25,31,34,37,46H,12-15,18-23,26H2,1H3,(H2,40,41,42,43)/t31-,34+

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InChIKey

InChI 1.03NUKXTUWDAYJQEV-GXJRYFAHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol
OpenEye OEToolkits 2.0.64-[[2-[[4-[2-[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl]phenyl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol

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PDB entries

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PDB-6mep:
Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC3437

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