BioLiP

PDB

BioLiP

PDB CCD ID:

NV5

Number of entries in BioLiP:

Chemical formula:

C23 H18 N6 O2 S

InChI:

InChI=1S/C23H18N6O2S/c1-29-18-7-3-2-6-17(18)21-22(29)26-23(28-27-21)32-14-19(30)25-15-9-11-16(12-10-15)31-20-8-4-5-13-24-20/h2-13H,14H2,1H3,(H,25,30)

InChIKey:

ZQQZWZKGMACADA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)Oc5ccccn5
CACTVS 3.385	Cn1c2ccccc2c3nnc(SCC(=O)Nc4ccc(Oc5ccccn5)cc4)nc13

Name:

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide

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).