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- ChemComp-96Q: (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)pi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 96Q
NameName: (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

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Chemical information

Composition
Formula: C35H29F3N4O3 / Number of atoms: 74 / Formula weight: 610.625 / Formal charge: 0
Others

5nsd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 96Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NSD
History
Create componentApr 26, 2017
Initial releaseFeb 14, 2018
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 3.385Nc1ccc(C=CC(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)CNC(=O)C=Cc5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F

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SMILES CANONICAL

CACTVS 3.385Nc1ccc(/C=C/C(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)CNC(=O)/C=C/c5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F

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InChI

InChI 1.03InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)/b12-2+

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InChIKey

InChI 1.03MRFOPLWJZULAQD-SWGQDTFXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-5nsd:
Co-crystal structure of NAMPT dimer with KPT-9274

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