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BioLiP

PDB CCD ID: KCD
Number of entries in BioLiP: 1
Chemical formula: C20 H24 F2 N2 O3
InChI: InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-
InChIKey: YRWMWDLEUYLURJ-SHTZXODSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3cc(OC(F)F)ccc3c2
CACTVS 3.385CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3cc(OC(F)F)ccc3c2
ACDLabs 12.01CC(C)(C1CCC(CC1)NC(c3cnc2cc(OC(F)F)ccc2c3)=O)O
OpenEye OEToolkits 2.0.6CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(cc3nc2)OC(F)F)O
Name:7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
ChEMBL: CHEMBL4473072
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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