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BioLiP

PDB CCD ID: YBK
Number of entries in BioLiP: 1
Chemical formula: C28 H25 F5 N4 O4
InChI: InChI=1S/C28H25F5N4O4/c1-14-9-16-10-17(11-20(41-4)23(16)37-36-14)25(38)34-13-27(40,28(31,32)33)21-12-19(26(2,3)39)22(30)24(35-21)15-5-7-18(29)8-6-15/h5-12,39-40H,13H2,1-4H3,(H,34,38)/t27-/m0/s1
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2cc(cc(c2nn1)OC)C(=O)NCC(c3cc(c(c(n3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O
OpenEye OEToolkits 2.0.7Cc1cc2cc(cc(c2nn1)OC)C(=O)NC[C@](c3cc(c(c(n3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O
CACTVS 3.385COc1cc(cc2cc(C)nnc12)C(=O)NC[C](O)(c3cc(c(F)c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F
ACDLabs 12.01CC(C)(O)c1cc(nc(c2ccc(F)cc2)c1F)C(O)(CNC(=O)c1cc2cc(C)nnc2c(c1)OC)C(F)(F)F
CACTVS 3.385COc1cc(cc2cc(C)nnc12)C(=O)NC[C@](O)(c3cc(c(F)c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F
Name:8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
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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