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BioLiP

PDB CCD ID: 1QZ
Number of entries in BioLiP: 1
Chemical formula: C26 H25 N5 O
InChI: InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)/t16-/m1/s1
InChIKey: MGLLCDAARSVGLO-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc(c2)OC)c3cccc4c3ccnc4
CACTVS 3.370CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3cccc4cnccc34
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3cccc4c3ccnc4
CACTVS 3.370CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3cccc4cnccc34
ACDLabs 12.01n4c(c(C#CC(c3cc(c2c1ccncc1ccc2)cc(OC)c3)C)c(nc4N)N)CC
Name:6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
ZINC: ZINC000095591779
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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