SEQ2FUN

BioLiP

PDB CCD ID: KDT
Number of entries in BioLiP: 4
Chemical formula: C18 H17 Br N4 O4 S
InChI: InChI=1S/C18H17BrN4O4S/c1-22(28(26,27)14-5-3-2-4-6-14)15-16(20)23(18(25)21-17(15)24)11-12-7-9-13(19)10-8-12/h2-10H,11,20H2,1H3,(H,21,24,25)
InChIKey: RDCMEUYEJBCNFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C1=C(N(C(=O)NC1=O)Cc2ccc(cc2)Br)N)S(=O)(=O)c3ccccc3
CACTVS 3.385CN(C1=C(N)N(Cc2ccc(Br)cc2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
Name:N-(6-AMINO-1-(4-BROMOBENZYL)-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-N-METHYLBENZENESULFONAMIDE
ChEMBL: CHEMBL5083327
ZINC: ZINC000584905570
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).