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BioLiP

PDB CCD ID: Y2S
Number of entries in BioLiP: 2
Chemical formula: C26 H30 F3 N3 O3
InChI: InChI=1S/C26H30F3N3O3/c1-30-24(33)13-18-4-3-5-19(12-18)15-32-25(34)22-14-20(23(35-2)16-31-22)9-6-17-7-10-21(11-8-17)26(27,28)29/h3-6,9,12,14,16-17,21H,7-8,10-11,13,15H2,1-2H3,(H,30,33)(H,32,34)/b9-6+/t17-,21-
InChIKey: YBEYBRFOUHYJAL-ZDXIVYMOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)/C=C/C3CCC(CC3)C(F)(F)F
CACTVS 3.385CNC(=O)Cc1cccc(CNC(=O)c2cc(/C=C/[C@H]3CC[C@@H](CC3)C(F)(F)F)c(OC)cn2)c1
ACDLabs 12.01C(NCc1cc(CC(NC)=O)ccc1)(=O)c2ncc(c(c2)[C@H]=[C@H]C3CCC(CC3)C(F)(F)F)OC
OpenEye OEToolkits 2.0.7CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)C=CC3CCC(CC3)C(F)(F)F
CACTVS 3.385CNC(=O)Cc1cccc(CNC(=O)c2cc(C=C[CH]3CC[CH](CC3)C(F)(F)F)c(OC)cn2)c1
Name:5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-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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