BioLiP

PDB

BioLiP

PDB CCD ID:

D2Q

Number of entries in BioLiP:

Chemical formula:

C23 H29 N5 O4

InChI:

InChI=1S/C23H29N5O4/c1-4-31-19(29)7-5-6-10-32-18-9-8-17(30-3)12-15(18)11-16-13-26-22-20(14(16)2)21(24)27-23(25)28-22/h8-9,12-13H,4-7,10-11H2,1-3H3,(H4,24,25,26,27,28)

InChIKey:

BHQORMWWDFDSIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(N)c3c2C
OpenEye OEToolkits 1.7.0	CCOC(=O)CCCCOc1ccc(cc1Cc2cnc3c(c2C)c(nc(n3)N)N)OC
ACDLabs 12.01	O=C(OCC)CCCCOc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C

Name:

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

ZINC:

ZINC000058660775

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).