SEQ2FUN

BioLiP

PDB CCD ID: 3BS
Number of entries in BioLiP: 1
Chemical formula: C16 H25 Cl N4 O3 S2
InChI: InChI=1S/C16H25ClN4O3S2/c1-15(2)8-10(9-16(3,4)21(15)22)19-14(25)20-13-6-5-11(7-12(13)17)26(18,23)24/h5-7,10,22H,8-9H2,1-4H3,(H2,18,23,24)(H2,19,20,25)
InChIKey: WDEYGBCTTZKGRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N)c1ccc(c(Cl)c1)NC(=S)NC2CC(N(O)C(C)(C)C2)(C)C
CACTVS 3.341CC1(C)CC(CC(C)(C)N1O)NC(=S)Nc2ccc(cc2Cl)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CC1(CC(CC(N1O)(C)C)NC(=S)Nc2ccc(cc2Cl)S(=O)(=O)N)C
Name:3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide;
(4-{[(2-chloro-4-sulfamoylphenyl)carbamothioyl]amino}-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl
ZINC: ZINC000039187991
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).