SEQ2FUN

BioLiP

PDB CCD ID: RK4
Number of entries in BioLiP: 2
Chemical formula: C13 H17 N O2
InChI: InChI=1S/C13H17NO2/c15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2,(H,15,16)
InChIKey: UIXWGRXBYZGOQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(CN2CCCCC2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CN2CCCCC2
ACDLabs 12.01C1CCN(CC1)Cc2cccc(C(=O)O)c2
Name:3-[(piperidin-1-yl)methyl]benzoic acid
ChEMBL: CHEMBL1496013
ZINC: ZINC000003953890
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).