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BioLiP

PDB CCD ID: G7K
Number of entries in BioLiP: 2
Chemical formula: C24 H23 F3 N6 O2 S
InChI: InChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16-
InChIKey: PFDUFECOJKSDAT-WKILWMFISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2nc(Nc3cc(nc(N[C@@H]4CC[C@@H](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1
OpenEye OEToolkits 1.7.6COc1ccc2c(n1)sc(n2)Nc3cc(nc(n3)NC4CCC(CC4)O)C(c5ccc(cc5)F)(F)F
ACDLabs 12.01Fc1ccc(cc1)C(F)(F)c2nc(nc(c2)Nc3nc4ccc(nc4s3)OC)NC5CCC(O)CC5
CACTVS 3.385COc1ccc2nc(Nc3cc(nc(N[CH]4CC[CH](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1
Name:trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol
ChEMBL: CHEMBL2441285
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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