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BioLiP

PDB CCD ID: 7IX
Number of entries in BioLiP: 4
Chemical formula: C27 H29 F3 N6 O3 S
InChI: InChI=1S/C27H29F3N6O3S/c1-36(24-19-10-18(12-27(28,29)30)40-26(19)33-14-32-24)21-8-17(9-22(21)37)31-13-15-4-6-16(7-5-15)20-11-23(38-2)25(39-3)35-34-20/h4-7,10-11,14,17,21-22,31,37H,8-9,12-13H2,1-3H3/t17-,21+,22-/m1/s1
InChIKey: FFHYBSANKGPTCW-VOQZNFBZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1c2cc(sc2ncn1)CC(F)(F)F)C3CC(CC3O)NCc4ccc(cc4)c5cc(c(nn5)OC)OC
CACTVS 3.385COc1cc(nnc1OC)c2ccc(CN[C@H]3C[C@@H](O)[C@H](C3)N(C)c4ncnc5sc(CC(F)(F)F)cc45)cc2
CACTVS 3.385COc1cc(nnc1OC)c2ccc(CN[CH]3C[CH](O)[CH](C3)N(C)c4ncnc5sc(CC(F)(F)F)cc45)cc2
OpenEye OEToolkits 2.0.7CN(c1c2cc(sc2ncn1)CC(F)(F)F)[C@H]3C[C@H](C[C@H]3O)NCc4ccc(cc4)c5cc(c(nn5)OC)OC
Name:(1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
ChEMBL: CHEMBL5314517
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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