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BioLiP

PDB CCD ID: 0JA
Number of entries in BioLiP: 3
Chemical formula: C27 H19 Cl F N5 O3 S
InChI: InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)
InChIKey: MDPMAXSABUPRJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c5cccc(c5Cl)C6(CC6)C#N
ACDLabs 12.01N#CC6(c1cccc(c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC(=O)C4CC4)c5)CC6
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6
Name:2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide
ChEMBL: CHEMBL2063743
ZINC: ZINC000059083294
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).
  • 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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