BioLiP

PDB

BioLiP

PDB CCD ID:

XZF

Number of entries in BioLiP:

Chemical formula:

C11 H13 Cl F3 N3 O4 S3

InChI:

InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/t10-/m0/s1

InChIKey:

CYLWJCABXYDINA-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F
ACDLabs 12.01	NS(=O)(=O)c1cc2c(NC(CSCC(F)(F)F)N(C)S2(=O)=O)cc1Cl
OpenEye OEToolkits 2.0.7	CN1[C@H](Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F
CACTVS 3.385	CN1[CH](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O

Name:

Polythiazide;
(3S)-6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide

ZINC:

ZINC000001530906

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).