BioLiP

PDB

BioLiP

PDB CCD ID:

7PY

Number of entries in BioLiP:

Chemical formula:

C20 H19 N5 O3

InChI:

InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)

InChIKey:

YENZSPIOXMNEFF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cc(Nc2ncc3ccn(c4ccccn4)c3n2)cc(OC)c1OC
ACDLabs 10.04	n1cc3c(nc1Nc2cc(OC)c(OC)c(OC)c2)n(cc3)c4ncccc4
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4ccccn4

Name:

7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE

ChEMBL:

CHEMBL205098

DrugBank:

DB07248

ZINC:

ZINC000016051981

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).