SEQ2FUN

BioLiP

PDB CCD ID: 14B
Number of entries in BioLiP: 6
Chemical formula: C9 H11 N O2
InChI: InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey: GIMYRAQQQBFFFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(cc(c1N)C)C
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C(=O)O)N)C
CACTVS 3.370Cc1cc(C)c(N)c(c1)C(O)=O
Name:2-amino-3,5-dimethylbenzoic acid
ChEMBL: CHEMBL1459243
ZINC: ZINC000000154792
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).