BioLiP

PDB

BioLiP

PDB CCD ID:

A1EGR

Number of entries in BioLiP:

Chemical formula:

C28 H25 Cl N8 O4

InChI:

InChI=1S/C28H25ClN8O4/c1-17-4-5-18(12-30)8-19(17)16-36-26(32-25-9-20-15-35(2)34-24(20)11-23(25)29)33-27(38)37(28(36)39)21-10-22(14-31-13-21)41-7-6-40-3/h4-5,8-11,13-15H,6-7,16H2,1-3H3,(H,32,33,38)

InChIKey:

PAUITMPCLCEKRE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1CN2/C(=N/c3cc4cn(nc4cc3Cl)C)/NC(=O)N(C2=O)c5cc(cnc5)OCCOC)C#N
CACTVS 3.385	COCCOc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(ccc5C)C#N)C2=O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1CN2C(=Nc3cc4cn(nc4cc3Cl)C)NC(=O)N(C2=O)c5cc(cnc5)OCCOC)C#N

Name:

3-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile

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).