BioLiP

PDB

BioLiP

PDB CCD ID:

634

Number of entries in BioLiP:

Chemical formula:

C19 H19 N7 O2

InChI:

InChI=1S/C19H19N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h4-11H,3H2,1-2H3,(H,22,27)(H2,20,23,24,25)

InChIKey:

YWNHZBNRKJYHTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CCC(=O)Nc1cccc(c1)Oc2c3cc[nH]c3nc(n2)Nc4cnn(c4)C
CACTVS 3.385	CCC(=O)Nc1cccc(Oc2nc(Nc3cnn(C)c3)nc4[nH]ccc24)c1
ACDLabs 12.01	c23c(nc(Nc1cn(C)nc1)nc2ncc3)Oc4cc(NC(CC)=O)ccc4

Name:

N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide;
Bound form of N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide

ZINC:

ZINC000263621311

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).