SEQ2FUN

BioLiP

PDB CCD ID: S1J
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N3 O2
InChI: InChI=1S/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
InChIKey: MHWWFBSFFVDUPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cc(ccc1NCc2cccnc2)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cnc1)CNc2ccc(cc2N)C(=O)O
Name:3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid
ChEMBL: CHEMBL242279
ZINC: ZINC000000319713
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).