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BioLiP

PDB CCD ID: DH3
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N4 O4
InChI: InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKey: JAGSWKLZBKKKJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N
ACDLabs 10.04O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N
Name:2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE
ChEMBL: CHEMBL300419
ZINC: ZINC000013646361
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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