SEQ2FUN

BioLiP

PDB CCD ID: A1BRK
Number of entries in BioLiP: 1
Chemical formula: C14 H16 F3 N3 O2
InChI: InChI=1S/C14H16F3N3O2/c15-14(16,17)11-3-4-19-7-10(11)6-12(21)20-5-1-2-9(8-20)13(18)22/h3-4,7,9H,1-2,5-6,8H2,(H2,18,22)/t9-/m0/s1
InChIKey: YLPGSMZMXYJENJ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cncc(c1C(F)(F)F)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cnccc2C(F)(F)F
ACDLabs 14.52O=C(Cc1cnccc1C(F)(F)F)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0c1cncc(c1C(F)(F)F)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)Cc2cnccc2C(F)(F)F
Name:(3S)-1-{[4-(trifluoromethyl)pyridin-3-yl]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).