BioLiP

PDB

BioLiP

PDB CCD ID:

N7Q

Number of entries in BioLiP:

Chemical formula:

C29 H27 Cl N6 O4

InChI:

InChI=1S/C29H27ClN6O4/c1-2-26(38)36-23-13-18(6-8-25(23)39-12-11-37)21-15-32-28-27(21)29(34-17-33-28)35-19-7-9-24(22(30)14-19)40-16-20-5-3-4-10-31-20/h3-10,13-15,17,37H,2,11-12,16H2,1H3,(H,36,38)(H2,32,33,34,35)

InChIKey:

ITNSBESGJFQCLA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5

Name:

~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide

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).