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BioLiP

PDB CCD ID: 664
Number of entries in BioLiP: 1
Chemical formula: C24 H26 F3 N7 O2
InChI: InChI=1S/C24H26F3N7O2/c1-32-9-11-34(12-10-32)15-3-4-21(36-24(25,26)27)18(13-15)31-23-29-7-5-17(30-23)20-14-16-19(33(20)2)6-8-28-22(16)35/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,28,35)(H,29,30,31)
InChIKey: CYXABCVHENZAID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)c4cc5C(=O)NCCc5n4C)c2
ACDLabs 12.01O=C2c1cc(n(c1CCN2)C)c3nc(ncc3)Nc5cc(N4CCN(C)CC4)ccc5OC(F)(F)F
OpenEye OEToolkits 1.9.2Cn1c(cc2c1CCNC2=O)c3ccnc(n3)Nc4cc(ccc4OC(F)(F)F)N5CCN(CC5)C
Name:1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
ChEMBL: CHEMBL1933582
ZINC: ZINC000043205093
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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