SEQ2FUN

BioLiP

PDB CCD ID: A1BRN
Number of entries in BioLiP: 1
Chemical formula: C16 H16 F6 N2 O2
InChI: InChI=1S/C16H16F6N2O2/c17-15(18,19)11-3-4-12(16(20,21)22)10(6-11)7-13(25)24-5-1-2-9(8-24)14(23)26/h3-4,6,9H,1-2,5,7-8H2,(H2,23,26)/t9-/m0/s1
InChIKey: STXHBHXJQBAUQV-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc(ccc2C(F)(F)F)C(F)(F)F
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(ccc2C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C(F)(F)F)CC(=O)N2CCCC(C2)C(=O)N)C(F)(F)F
ACDLabs 14.52O=C(Cc1cc(ccc1C(F)(F)F)C(F)(F)F)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C(F)(F)F)CC(=O)N2CCC[C@@H](C2)C(=O)N)C(F)(F)F
Name:(3S)-1-{[2,5-bis(trifluoromethyl)phenyl]acetyl}piperidine-3-carboxamide
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).