SEQ2FUN

BioLiP

PDB CCD ID: 4M0
Number of entries in BioLiP: 3
Chemical formula: C8 H9 N O2
InChI: InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
InChIKey: RPGKFFKUTVJVPY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(c(N)c1)C(O)=O
ACDLabs 12.01O=C(O)c1ccc(cc1N)C
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1)N)C(=O)O
Name:2-azanyl-4-methyl-benzoic acid;
4-methylanthranilate
ChEMBL: CHEMBL3934153
ZINC: ZINC000000167235
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).