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BioLiP

PDB CCD ID: CTU
Number of entries in BioLiP: 2
Chemical formula: C29 H22 Cl F N4 O3
InChI: InChI=1S/C29H22ClFN4O3/c1-15(27-33-29(36)38-34-27)25-20-8-4-16(11-18(20)14-37-24-13-19(31)7-9-21(24)25)12-23-26(17-5-6-17)32-28-22(30)3-2-10-35(23)28/h2-4,7-11,13,17H,5-6,12,14H2,1H3,(H,33,34,36)/b25-15+
InChIKey: YMJQPWIALYBIJM-MFKUBSTISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C1=NOC(=O)N1)=C2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc27
CACTVS 3.385CC(/C1=NOC(=O)N1)=C\2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc\27
OpenEye OEToolkits 2.0.7CC(=C1c2ccc(cc2COc3c1ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)C7=NOC(=O)N7
OpenEye OEToolkits 2.0.7C/C(=C\1/c2ccc(cc2COc3c1ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)/C7=NOC(=O)N7
Name:3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one
ChEMBL: CHEMBL4570541
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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