BioLiP

PDB

BioLiP

PDB CCD ID:

WXQ

Number of entries in BioLiP:

Chemical formula:

C23 H21 N5 O2

InChI:

InChI=1S/C23H21N5O2/c1-4-18(29)27-16-9-5-15(6-10-16)21-19(14-7-11-17(30-3)12-8-14)20-22(24)25-13-26-23(20)28(21)2/h4-13H,1H2,2-3H3,(H,27,29)(H2,24,25,26)

InChIKey:

PVEZIQYTTJVILM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C=CC(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(OC)cc1
CACTVS 3.385	COc1ccc(cc1)c2c(n(C)c3ncnc(N)c23)c4ccc(NC(=O)C=C)cc4
OpenEye OEToolkits 2.0.7	Cn1c(c(c2c1ncnc2N)c3ccc(cc3)OC)c4ccc(cc4)NC(=O)C=C

Name:

N-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide

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).