SEQ2FUN

BioLiP

PDB CCD ID: 5RV
Number of entries in BioLiP: 5
Chemical formula: C13 H10 N6 O S
InChI: InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
InChIKey: UBLPQTIVHIXXSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N
CACTVS 3.385NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N
Name:2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
ChEMBL: CHEMBL3818695
ZINC: ZINC000584905314
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).