BioLiP

PDB

BioLiP

PDB CCD ID:

A1L53

Number of entries in BioLiP:

Chemical formula:

C29 H24 N8 O

InChI:

InChI=1S/C29H24N8O/c1-2-22-23(19-11-18-5-3-4-6-21(18)33-14-19)24-25(30)34-17-35-26(24)37(22)29-9-7-28(15-29,8-10-29)36-27(38)20-12-31-16-32-13-20/h1,3-6,11-14,16-17H,7-10,15H2,(H,36,38)(H2,30,34,35)/t28-,29+

InChIKey:

JTIOULFGKCXQAT-ISILISOKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#Cc1c(c2c(ncnc2n1C34CCC(C3)(CC4)NC(=O)c5cncnc5)N)c6cc7ccccc7nc6
CACTVS 3.385	Nc1ncnc2n(c(C#C)c(c3cnc4ccccc4c3)c12)C56CCC(CC5)(C6)NC(=O)c7cncnc7

Name:

N-[4-[4-amino-6-ethynyl-5-(3-quinolyl)pyrrolo[2,3-d]pyrimidin-7-yl]norbornan-1-yl]pyrimidine-5-carboxamide;
~{N}-[4-(4-azanyl-6-ethynyl-5-quinolin-3-yl-pyrrolo[2,3-d]pyrimidin-7-yl)-1-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide

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).