SEQ2FUN

BioLiP

PDB CCD ID: A1BON
Number of entries in BioLiP: 1
Chemical formula: C15 H16 Cl F3 N2 O2
InChI: InChI=1S/C15H16ClF3N2O2/c16-12-4-3-11(15(17,18)19)6-10(12)7-13(22)21-5-1-2-9(8-21)14(20)23/h3-4,6,9H,1-2,5,7-8H2,(H2,20,23)/t9-/m0/s1
InChIKey: PQWPTZNVERXTJW-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C(F)(F)F)CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C(F)(F)F)CC(=O)N2CCCC(C2)C(=O)N)Cl
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc(ccc2Cl)C(F)(F)F
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(ccc2Cl)C(F)(F)F
ACDLabs 14.52O=C(Cc1cc(ccc1Cl)C(F)(F)F)N1CCCC(C1)C(N)=O
Name:(3S)-1-{[2-chloro-5-(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).