SEQ2FUN

BioLiP

PDB CCD ID: F4A
Number of entries in BioLiP: 1
Chemical formula: C12 H10 N6 O
InChI: InChI=1S/C12H10N6O/c13-10(19)7-1-3-8(4-2-7)18-12-9-11(15-5-14-9)16-6-17-12/h1-6H,(H2,13,19)(H2,14,15,16,17,18)
InChIKey: HNZGNBCVBQTPNR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N)c1ccc(cc1)Nc2ncnc3c2ncn3
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N)Nc2c3c([nH]cn3)ncn2
CACTVS 3.385NC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
Name:4-[(9H-purin-6-yl)amino]benzamide
ChEMBL: CHEMBL1241463
ZINC: ZINC000006422975
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).