SEQ2FUN

BioLiP

PDB CCD ID: Z71
Number of entries in BioLiP: 1
Chemical formula: C16 H13 F2 N5 O3 S2
InChI: InChI=1S/C16H13F2N5O3S2/c17-8-5-9(18)7-11(6-8)21-15(24)13-14(19)23-16(27-13)22-10-1-3-12(4-2-10)28(20,25)26/h1-7H,19H2,(H,21,24)(H,22,23)(H2,20,25,26)
InChIKey: XTIMXWZYVZMPGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3cc(F)cc(F)c3
OpenEye OEToolkits 1.7.0c1cc(ccc1Nc2nc(c(s2)C(=O)Nc3cc(cc(c3)F)F)N)S(=O)(=O)N
ACDLabs 12.01Fc1cc(cc(F)c1)NC(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
Name:4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
ZINC: ZINC000095920773
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).