SEQ2FUN

BioLiP

PDB CCD ID: 5XS
Number of entries in BioLiP: 1
Chemical formula: C14 H11 N5 O3
InChI: InChI=1S/C14H11N5O3/c1-22-14(21)9-4-2-3-8(5-9)13(20)19-12-10-11(16-6-15-10)17-7-18-12/h2-7H,1H3,(H2,15,16,17,18,19,20)
InChIKey: NEJKFBOKJSVKCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COC(=O)c1cccc(c1)C(=O)Nc2c3c(nc[nH]3)ncn2
CACTVS 3.385COC(=O)c1cccc(c1)C(=O)Nc2ncnc3nc[nH]c23
Name:methyl 3-(7~{H}-purin-6-ylcarbamoyl)benzoate
ChEMBL: CHEMBL4210917
ZINC: ZINC000584905283
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).