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BioLiP Library

PDB CCD ID: 96Q
Number of entries in BioLiP: 3
Chemical formula: C35 H29 F3 N4 O3
InChI: InChI=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+
InChIKey: MRFOPLWJZULAQD-SWGQDTFXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)CNC(=O)/C=C/c5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)CNC(=O)C=Cc5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F
CACTVS 3.385Nc1ccc(C=CC(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
CACTVS 3.385Nc1ccc(/C=C/C(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
Name:(~{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
ChEMBL: CHEMBL4297467
ZINC: ZINC000253387914
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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