SEQ2FUN

BioLiP

PDB CCD ID: A1BS1
Number of entries in BioLiP: 1
Chemical formula: C15 H18 F2 N2 O3
InChI: InChI=1S/C15H18F2N2O3/c16-15(17)22-12-6-2-1-4-10(12)8-13(20)19-7-3-5-11(9-19)14(18)21/h1-2,4,6,11,15H,3,5,7-9H2,(H2,18,21)/t11-/m0/s1
InChIKey: CNHPUFFRJJADDP-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccccc2OC(F)F
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2OC(F)F
ACDLabs 14.52O=C(Cc1ccccc1OC(F)F)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)CC(=O)N2CCCC(C2)C(=O)N)OC(F)F
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)CC(=O)N2CCC[C@@H](C2)C(=O)N)OC(F)F
Name:(3S)-1-{[2-(difluoromethoxy)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).