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BioLiP

PDB CCD ID: G8J
Number of entries in BioLiP: 2
Chemical formula: C22 H23 N5 O
InChI: InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1
InChIKey: PPKWGSTVAQFAGZ-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2OC)c3ccncc3
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2OC)c3ccncc3
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2OC)c3ccncc3
ACDLabs 12.01c3(CC)c(C#CC(c1c(ccc(c1)c2ccncc2)OC)C)c(nc(n3)N)N
OpenEye OEToolkits 2.0.6CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2OC)c3ccncc3
Name:6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
ZINC: ZINC000299853766
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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