SEQ2FUN

BioLiP

PDB CCD ID: RT3
Number of entries in BioLiP: 1
Chemical formula: C19 H20 Cl N3 O4 S2
InChI: InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)
InChIKey: AWAKIULNKVOBKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc3ccc(cc3Cl)S(=O)(=O)N
CACTVS 3.352Cc1ccc2N(CCCc2c1)C(=O)SCC(=O)Nc3ccc(cc3Cl)[S](N)(=O)=O
Name:S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate;
S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoethyl) 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate
ChEMBL: CHEMBL1078535
DrugBank: DB08494
ZINC: ZINC000049014194
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).