SEQ2FUN

BioLiP

PDB CCD ID: 1X5
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N3 O3
InChI: InChI=1S/C18H19N3O3/c1-21(11-12-3-2-8-19-10-12)14-6-7-16(15(9-14)18(23)24)20-17(22)13-4-5-13/h2-3,6-10,13H,4-5,11H2,1H3,(H,20,22)(H,23,24)
InChIKey: XLLCMCCHDIWDPC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN(Cc1cccnc1)c2ccc(NC(=O)C3CC3)c(c2)C(O)=O
OpenEye OEToolkits 1.7.0CN(Cc1cccnc1)c2ccc(c(c2)C(=O)O)NC(=O)C3CC3
Name:2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
ChEMBL: CHEMBL1084928
ZINC: ZINC000049090078
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).