BioLiP

PDB

BioLiP

PDB CCD ID:

S58

Number of entries in BioLiP:

Chemical formula:

C16 H11 Br F3 N3 O2 S

InChI:

InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)

InChIKey:

OYZKFVIVPRQRQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[S](=O)(=O)c1ccc(cc1)n2nc(cc2c3ccc(Br)cc3)C(F)(F)F
ACDLabs 10.04	O=S(=O)(c3ccc(n1nc(cc1c2ccc(Br)cc2)C(F)(F)F)cc3)N
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F)Br

Name:

1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE

ChEMBL:

CHEMBL1235806

DrugBank:

DB03477

ZINC:

ZINC000002047040

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).