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- ChemComp-GV0: golvatinib -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GV0
NameName: golvatinib

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Chemical information

Composition
Formula: C33H37F2N7O4 / Number of atoms: 83 / Formula weight: 633.688 / Formal charge: 0
Others

5ia5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GV0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IA5
History
Create componentFeb 21, 2016
Modify nameFeb 21, 2016
Initial releaseNov 9, 2016
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / 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 12.01C1CN(C)CCN1C2CCN(CC2)C(Nc3nccc(c3)Oc4ccc(c(c4)F)NC(C5(CC5)C(Nc6ccc(cc6)F)=O)=O)=O
CACTVS 3.385CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)c(F)c4)ccn3
OpenEye OEToolkits 2.0.4CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(ccn3)Oc4ccc(c(c4)F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)c(F)c4)ccn3
OpenEye OEToolkits 2.0.4CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(ccn3)Oc4ccc(c(c4)F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F

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InChI

InChI 1.03InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)

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InChIKey

InChI 1.03UQRCJCNVNUFYDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~-{2-fluoro-4-[(2-{[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino}pyridin-4-yl)oxy]phenyl}-N'~1~-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
OpenEye OEToolkits 2.0.4~{N}1'-[2-fluoranyl-4-[2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonylamino]pyridin-4-yl]oxy-phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5ia5:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with golvatinib (E7050)

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