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BioLiP

PDB CCD ID: KHY
Number of entries in BioLiP: 2
Chemical formula: C29 H28 Cl F6 N5 O2
InChI: InChI=1S/C29H28ClF6N5O2/c1-16-38-14-24(40(16)2)27(42,19-6-9-37-23(13-19)29(34,35)36)18-4-5-22-20(12-18)25(30)21(26(39-22)43-3)15-41-10-7-17(8-11-41)28(31,32)33/h4-6,9,12-14,17,42H,7-8,10-11,15H2,1-3H3/t27-/m0/s1
InChIKey: SXCAASBRTBWENF-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(n1C)C(c2ccc3c(c2)c(c(c(n3)OC)CN4CCC(CC4)C(F)(F)F)Cl)(c5ccnc(c5)C(F)(F)F)O
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC3)C(F)(F)F)[C@](O)(c4ccnc(c4)C(F)(F)F)c5cnc(C)n5C
ACDLabs 12.01c32c(c(CN1CCC(CC1)C(F)(F)F)c(nc2ccc(c3)C(c4cnc(C)n4C)(O)c5ccnc(c5)C(F)(F)F)OC)Cl
OpenEye OEToolkits 2.0.6Cc1ncc(n1C)[C@](c2ccc3c(c2)c(c(c(n3)OC)CN4CCC(CC4)C(F)(F)F)Cl)(c5ccnc(c5)C(F)(F)F)O
CACTVS 3.385COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC3)C(F)(F)F)[C](O)(c4ccnc(c4)C(F)(F)F)c5cnc(C)n5C
Name:(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol
ChEMBL: CHEMBL4466272
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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