BioLiP

PDB

BioLiP

PDB CCD ID:

D2R

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5 O3

InChI:

InChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)10-15-11-17(30-2)9-8-14(15)6-4-3-5-7-18(28)29/h8-9,11-12H,3,5,7,10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)

InChIKey:

MAWHZPJVFGJFTF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCCC#Cc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C
CACTVS 3.370	COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.7.2	Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC

Name:

6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid;
2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-methoxybenzyl]pyrido[2,3-d]pyrimidine

ChEMBL:

CHEMBL187595

ZINC:

ZINC000013646382

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).