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BioLiP

PDB CCD ID: 55V
Number of entries in BioLiP: 7
Chemical formula: C19 H24 N4 O3
InChI: InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
InChIKey: FJNFXXGWYVMQNA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N
ACDLabs 10.04C(#CC(c1cc(OC)c(OC)c(OC)c1)(C)C)c2c(nc(nc2C)N)N
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC
Name:6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine;
2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine
ChEMBL: CHEMBL1230365
DrugBank: DB07153
ZINC: ZINC000053683841
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)(download the PDF file).
  • 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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