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BioLiP

PDB CCD ID: F0W
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N7 O3
InChI: InChI=1S/C15H21N7O3/c1-3-25-14(23)8-17-15(24)22(10-13-18-20-21(2)19-13)9-11-4-6-12(16)7-5-11/h4-7H,3,8-10,16H2,1-2H3,(H,17,24)
InChIKey: NVGCFZKHSYMFIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n2
OpenEye OEToolkits 2.0.6CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2nnn(n2)C
Name:ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-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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