BioLiP

PDB

BioLiP

PDB CCD ID:

7RH

Number of entries in BioLiP:

Chemical formula:

C23 H19 Cl N8 O3

InChI:

InChI=1S/C23H19ClN8O3/c1-30-11-15(9-28-30)3-2-8-31-14-27-22-21(23(31)35)16(4-5-19(25)33)12-32(22)13-20(34)29-18-6-7-26-10-17(18)24/h4-7,9-12,14H,8,13H2,1H3,(H2,25,33)(H,26,29,34)/b5-4+

InChIKey:

FJJWRLBHADGFBZ-SNAWJCMRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)C=CC(=O)N)C2=O
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)/C=C/C(=O)N)C2=O
CACTVS 3.385	Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(/C=C/C(N)=O)c3C2=O
CACTVS 3.385	Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(C=CC(N)=O)c3C2=O
ACDLabs 12.01	Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(/C=C/C(N)=O)c3C2=O)cn1

Name:

(E)-3-(7-(2-((3-chloropyridin-4-yl)amino)-2-oxoethyl)-3-(3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide

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).