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BioLiP

PDB CCD ID: 8MU
Number of entries in BioLiP: 2
Chemical formula: C24 H25 N5 O2
InChI: InChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m1/s1
InChIKey: IIAMZXQFRCVQRC-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CN
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
ACDLabs 12.01CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1ccc(CN)cc1
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CN
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
Name:5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
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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