SEQ2FUN

BioLiP

PDB CCD ID: A1BQF
Number of entries in BioLiP: 1
Chemical formula: C15 H19 Cl N2 O3
InChI: InChI=1S/C15H19ClN2O3/c1-21-13-8-12(16)5-4-10(13)7-14(19)18-6-2-3-11(9-18)15(17)20/h4-5,8,11H,2-3,6-7,9H2,1H3,(H2,17,20)/t11-/m0/s1
InChIKey: RXCDGQVWMAQTNG-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(Cl)ccc1CC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385COc1cc(Cl)ccc1CC(=O)N2CCC[C@@H](C2)C(N)=O
ACDLabs 14.52O=C(Cc1ccc(Cl)cc1OC)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1cc(ccc1CC(=O)N2CCCC(C2)C(=O)N)Cl
OpenEye OEToolkits 3.1.0.0COc1cc(ccc1CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl
Name:(3S)-1-[(4-chloro-2-methoxyphenyl)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).