SEQ2FUN

BioLiP

PDB CCD ID: A1IA3
Number of entries in BioLiP: 1
Chemical formula: C21 H26 F3 N3 O3
InChI: InChI=1S/C21H26F3N3O3/c22-21(23,24)16-3-1-14(2-4-16)11-15-5-8-26(9-6-15)20(29)27-10-7-18-17(12-27)25-19(28)13-30-18/h1-4,15,17-18H,5-13H2,(H,25,28)/t17-,18+/m1/s1
InChIKey: YUPLWIRVNVZRHU-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CC2CCN(CC2)C(=O)N3CCC4C(C3)NC(=O)CO4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1CC2CCN(CC2)C(=O)N3CC[C@H]4[C@@H](C3)NC(=O)CO4)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)cc1
CACTVS 3.385FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[CH]4OCC(=O)N[CH]4C3)cc1
Name:(4~{a}~{R},8~{a}~{S})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).