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BioLiP

PDB CCD ID: Y8Q
Number of entries in BioLiP: 1
Chemical formula: C27 H31 F3 N4 O4 S
InChI: InChI=1S/C27H31F3N4O4S/c1-17-16-39-25(32-17)14-34(3)13-19-8-6-10-22(37-4)26(19)38-15-24(36)33-21(12-23(35)31-2)18-7-5-9-20(11-18)27(28,29)30/h5-11,16,21H,12-15H2,1-4H3,(H,31,35)(H,33,36)
InChIKey: GRMFBCFCVUZSEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1csc(n1)CN(C)Cc2cccc(c2OCC(=O)N[C@@H](CC(=O)NC)c3cccc(c3)C(F)(F)F)OC
CACTVS 3.385CNC(=O)C[C@H](NC(=O)COc1c(CN(C)Cc2scc(C)n2)cccc1OC)c3cccc(c3)C(F)(F)F
CACTVS 3.385CNC(=O)C[CH](NC(=O)COc1c(CN(C)Cc2scc(C)n2)cccc1OC)c3cccc(c3)C(F)(F)F
ACDLabs 12.01Cc1csc(CN(C)Cc2cccc(OC)c2OCC(=O)NC(CC(=O)NC)c2cccc(c2)C(F)(F)F)n1
OpenEye OEToolkits 2.0.7Cc1csc(n1)CN(C)Cc2cccc(c2OCC(=O)NC(CC(=O)NC)c3cccc(c3)C(F)(F)F)OC
Name:(3R)-3-{2-[2-methoxy-6-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]acetamido}-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
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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