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BioLiP

PDB CCD ID: UL8
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N4 O2
InChI: InChI=1S/C20H22N4O2/c1-4-21-20(25)16-10-11-19(17(12-16)18-13-24(3)23-22-18)26-14(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,21,25)/t14-/m0/s1
InChIKey: VZVLEUYPQRNNJB-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)OC(C)c3ccccc3
CACTVS 3.385CCNC(=O)c1ccc(O[CH](C)c2ccccc2)c(c1)c3cn(C)nn3
CACTVS 3.385CCNC(=O)c1ccc(O[C@@H](C)c2ccccc2)c(c1)c3cn(C)nn3
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)O[C@@H](C)c3ccccc3
Name:~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide
ChEMBL: CHEMBL4871396
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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