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BioLiP

PDB CCD ID: QLR
Number of entries in BioLiP: 4
Chemical formula: C19 H24 N4 O3
InChI: InChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)/t12-/m0/s1
InChIKey: LMNOGGWYIMBHHK-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC[C@@H](C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC
CACTVS 3.370CC[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
CACTVS 3.370CC[C@@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
ACDLabs 12.01C(#CC(c1cc(OC)c(OC)c(OC)c1)CC)c2c(nc(nc2C)N)N
OpenEye OEToolkits 1.7.0CCC(C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC
Name:6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL574741
ZINC: ZINC000045285645
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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