SEQ2FUN

BioLiP

PDB CCD ID: MS4
Number of entries in BioLiP: 2
Chemical formula: C16 H12 Cl N5 O3 S
InChI: InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
InChIKey: ZUTFDMVDCHXOFA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N
CACTVS 3.352N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N
ACDLabs 10.04O=S(=O)(Oc3ccc(c1cc(ccc1C#N)Cn2ncnc2)cc3Cl)N
Name:3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL SULFAMATE;
5'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cyanobiphenyl-4-yl sulfamate
ChEMBL: CHEMBL592131
ZINC: ZINC000045339261
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).