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BioLiP

PDB CCD ID: D2R
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCCC#Cc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C
CACTVS 3.370COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.7.2Cc1c(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, Peter L 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).

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