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BioLiP

PDB CCD ID: 58Q
Number of entries in BioLiP: 1
Chemical formula: C29 H29 F3 N8 O S
InChI: InChI=1S/C29H29F3N8OS/c1-17-22-7-20(11-33)40(14-18-12-36-37-13-18)25(22)9-26(41-2)24(17)15-39-5-3-19(4-6-39)38-27-23-8-21(10-29(30,31)32)42-28(23)35-16-34-27/h7-9,12-13,16,19H,3-6,10,14-15H2,1-2H3,(H,36,37)(H,34,35,38)
InChIKey: LKCQRPVERQDLKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5n(c(cc5c4C)C#N)Cc6cnnc6)OC
OpenEye OEToolkits 1.9.2Cc1c2cc(n(c2cc(c1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)OC)Cc6c[nH]nc6)C#N
CACTVS 3.385COc1cc2n(Cc3c[nH]nc3)c(cc2c(C)c1CN4CCC(CC4)Nc5ncnc6sc(CC(F)(F)F)cc56)C#N
Name:6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
ChEMBL: CHEMBL3781211
ZINC: ZINC000584905137
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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