BioLiP

PDB

BioLiP

PDB CCD ID:

D3F

Number of entries in BioLiP:

Chemical formula:

C14 H7 Cl2 F3 N2 O6 S

InChI:

InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3

InChIKey:

INAZPZCJNPPHGV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)c2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
ACDLabs 10.04	2-[(2,4-dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene

Name:

2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE;
2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL) BENZENE

ChEMBL:

CHEMBL212218

DrugBank:

DB07620

ZINC:

ZINC000008626709

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).