BioLiP

PDB

BioLiP

PDB CCD ID:

O92

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl F2 N5 O3 S

InChI:

InChI=1S/C18H14ClF2N5O3S/c1-23-18(27)16-17(22)24-8-13(25-16)9-5-6-10(19)14(7-9)30(28,29)26-12-4-2-3-11(20)15(12)21/h2-8,26H,1H3,(H2,22,24)(H,23,27)

InChIKey:

GEYLKEHPEKRUTC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1nc(cnc1N)c2ccc(Cl)c(c2)[S](=O)(=O)Nc3cccc(F)c3F
OpenEye OEToolkits 1.9.2	CNC(=O)c1c(ncc(n1)c2ccc(c(c2)S(=O)(=O)Nc3cccc(c3F)F)Cl)N
ACDLabs 12.01	O=C(c1nc(cnc1N)c2ccc(Cl)c(c2)S(=O)(=O)Nc3cccc(F)c3F)NC

Name:

3-AMINO-6-{4-CHLORO-3-[(2,3-DIFLUOROPHENYL)SULFAMOYL]PHENYL}-N-METHYLPYRAZINE-2-CARBOXAMIDE

ChEMBL:

CHEMBL2152252

ZINC:

ZINC000095575373

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).