BioLiP

PDB

BioLiP

PDB CCD ID:

N7B

Number of entries in BioLiP:

Chemical formula:

C31 H29 N7 O3

InChI:

InChI=1S/C31H29N7O3/c1-2-28(40)37-25-15-21(8-11-27(25)41-13-12-39)24-17-32-30-29(24)31(34-19-33-30)36-23-9-10-26-22(14-23)16-35-38(26)18-20-6-4-3-5-7-20/h3-11,14-17,19,39H,2,12-13,18H2,1H3,(H,37,40)(H2,32,33,34,36)

InChIKey:

JWMTXHVHBHZXTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc5n(Cc6ccccc6)ncc5c4)c23
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc5c(c4)cnn5Cc6ccccc6

Name:

~{N}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]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).