BioLiP

PDB

BioLiP

PDB CCD ID:

D2N

Number of entries in BioLiP:

Chemical formula:

C24 H31 N5 O4

InChI:

InChI=1S/C24H31N5O4/c1-4-32-20(30)8-6-5-7-11-33-18-9-10-19(31-3)16(13-18)12-17-14-27-23-21(15(17)2)22(25)28-24(26)29-23/h9-10,13-14H,4-8,11-12H2,1-3H3,(H4,25,26,27,28,29)

InChIKey:

FGBRLIYQKRWOSO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
ACDLabs 12.01	O=C(OCC)CCCCCOc1cc(c(OC)cc1)Cc2c(c3c(nc2)nc(nc3N)N)C
OpenEye OEToolkits 1.7.0	CCOC(=O)CCCCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC

Name:

ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoate

ChEMBL:

CHEMBL435938

ZINC:

ZINC000013646399

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).