SEQ2FUN

BioLiP

PDB CCD ID: 4TZ
Number of entries in BioLiP: 1
Chemical formula: C16 H14 N6 O3 S
InChI: InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
InChIKey: WEXGHQDVDVWOIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1
ACDLabs 10.04O=S(=O)(Oc1ccc(cc1)CN(n2cnnc2)c3ccc(C#N)cc3)N
OpenEye OEToolkits 1.5.0c1cc(ccc1CN(c2ccc(cc2)C#N)n3cnnc3)OS(=O)(=O)N
Name:4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE;
4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
ChEMBL: CHEMBL430879
DrugBank: DB04601
ZINC: ZINC000001550080
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).