SEQ2FUN

BioLiP

PDB CCD ID: VU1
Number of entries in BioLiP: 0
Chemical formula: C13 H17 N O2
InChI: InChI=1S/C13H17NO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)
InChIKey: RNCCMTVMMFUIKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(CN2CCCCC2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCCCC2)C(=O)O
ACDLabs 12.01C2CCCN(Cc1ccc(C(O)=O)cc1)C2
Name:4-[(piperidin-1-yl)methyl]benzoic acid
ZINC: ZINC000000814066
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).