BioLiP

PDB

BioLiP

PDB CCD ID:

7SH

Number of entries in BioLiP:

Chemical formula:

C27 H19 Cl N8 O3

InChI:

InChI=1S/C27H19ClN8O3/c1-34-13-17(11-32-34)3-2-8-35-16-31-26-25(27(35)39)20(18-4-5-23(37)19(9-18)10-29)14-36(26)15-24(38)33-22-6-7-30-12-21(22)28/h4-7,9,11-14,16,37H,8,15H2,1H3,(H,30,33,38)

InChIKey:

BLTGTNLANXRGML-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c5ccc(O)c(c5)C#N)c3C2=O
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)c5ccc(c(c5)C#N)O)C2=O
ACDLabs 12.01	Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c4ccc(O)c(C#N)c4)c3C2=O)cn1

Name:

N-(3-chloropyridin-4-yl)-2-{5-(3-cyano-4-hydroxyphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

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).