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BioLiP

PDB CCD ID: QMZ
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N5 O4
InChI: InChI=1S/C20H23N5O4/c1-27-16-9-14(10-17(28-2)18(16)29-3)19(26)24-8-4-5-13(11-24)15-6-7-21-20-22-12-23-25(15)20/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3/t13-/m0/s1
InChIKey: QRHYHQMFAMRYKQ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)N2CCC[CH](C2)c3ccnc4ncnn34
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)N2CCC[C@@H](C2)c3ccnc4ncnn34
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C(=O)N2CCCC(C2)c3ccnc4n3ncn4
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C(=O)N2CCC[C@@H](C2)c3ccnc4n3ncn4
Name:[(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
ZINC: ZINC000012118845
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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