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BioLiP

PDB CCD ID: F14
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N5 O3
InChI: InChI=1S/C21H21N5O3/c1-13-11-19(27)26-21(22-13)24-20(25-26)23-14(2)15-5-4-6-18(12-15)29-17-9-7-16(28-3)8-10-17/h4-10,12,14H,11H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKey: URYYGXLOJAHXGW-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)NC(C)c3cccc(c3)Oc4ccc(cc4)OC
CACTVS 3.385COc1ccc(Oc2cccc(c2)[C@@H](C)Nc3nn4C(=O)CC(=Nc4n3)C)cc1
ACDLabs 12.01c1(ccc(cc1)Oc4cc(C(Nc3nc2N=C(CC(=O)n2n3)C)C)ccc4)OC
CACTVS 3.385COc1ccc(Oc2cccc(c2)[CH](C)Nc3nn4C(=O)CC(=Nc4n3)C)cc1
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)N[C@H](C)c3cccc(c3)Oc4ccc(cc4)OC
Name:2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
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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