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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: Q60
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N6 O
InChI: InChI=1S/C19H22N6O/c1-24-15-18(22-23-24)13-21-19(26)25(14-17-8-5-10-20-12-17)11-9-16-6-3-2-4-7-16/h2-8,10,12,15H,9,11,13-14H2,1H3,(H,21,26)
InChIKey: MVIBTDJAVWEOEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(CNC(=O)N(CCc2ccccc2)Cc3cccnc3)nn1
ACDLabs 12.01Cn1cc(CNC(=O)N(Cc2cccnc2)CCc2ccccc2)nn1
OpenEye OEToolkits 2.0.7Cn1cc(nn1)CNC(=O)N(CCc2ccccc2)Cc3cccnc3
Name:N'-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]-N-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]urea

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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