SEQ2FUN

BioLiP

PDB CCD ID: DWH
Number of entries in BioLiP: 1
Chemical formula: C12 H13 Cl N6 O4 S
InChI: InChI=1S/C12H13ClN6O4S/c1-23-9(20)6-15-11-17-10(13)18-12(19-11)16-7-2-4-8(5-3-7)24(14,21)22/h2-5H,6H2,1H3,(H2,14,21,22)(H2,15,16,17,18,19)
InChIKey: UKXSOQVHRHLCDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1nc(nc(n1)NCC(=O)OC)Nc2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 1.7.0COC(=O)CNc1nc(nc(n1)Cl)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.370COC(=O)CNc1nc(Cl)nc(Nc2ccc(cc2)[S](N)(=O)=O)n1
Name:methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl}glycinate
ChEMBL: CHEMBL1738792
ZINC: ZINC000066166103
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).