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BioLiP

PDB CCD ID: F1E
Number of entries in BioLiP: 1
Chemical formula: C16 H22 N6 O3
InChI: InChI=1S/C16H22N6O3/c1-3-25-15(23)8-18-16(24)22(11-14-10-21(2)20-19-14)9-12-4-6-13(17)7-5-12/h4-7,10H,3,8-9,11,17H2,1-2H3,(H,18,24)
InChIKey: GPGRCPHGBRLBEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn2
OpenEye OEToolkits 2.0.6CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2cn(nn2)C
Name:ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
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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