SEQ2FUN

BioLiP

PDB CCD ID: 14N
Number of entries in BioLiP: 2
Chemical formula: C12 H16 N2 O2
InChI: InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKey: UCFZVQHKTRSZMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 1.7.6CN1CCN(CC1)c2ccc(cc2)C(=O)O
ACDLabs 12.01O=C(O)c1ccc(cc1)N2CCN(C)CC2
Name:4-(4-methylpiperazin-1-yl)benzoic acid
ChEMBL: CHEMBL2326882
ZINC: ZINC000000158905
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).