BioLiP

PDB

BioLiP

PDB CCD ID:

G8B

Number of entries in BioLiP:

Chemical formula:

C23 H26 N6 O4 S

InChI:

InChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)17-9-7-16(8-10-17)19-15-25-22(24)21(26-19)23(30)27-18-5-3-4-6-20(18)33-2/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,27,30)

InChIKey:

VUQAIGCULONGGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)Nc4ccccc4OC)N
CACTVS 3.385	COc1ccccc1NC(=O)c2nc(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4

Name:

3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide

ChEMBL:

CHEMBL2177175

ZINC:

ZINC000043053299

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).