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BioLiP

PDB CCD ID: 1Q9
Number of entries in BioLiP: 5
Chemical formula: C12 H17 N5 O
InChI: InChI=1S/C12H17N5O/c1-4-18-11-9(3)5-8(2)6-10(11)7-13-12-14-16-17-15-12/h5-6H,4,7H2,1-3H3,(H2,13,14,15,16,17)
InChIKey: WHEQZFWVEMEFGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1c(cc(cc1CNc2[nH]nnn2)C)C
CACTVS 3.370CCOc1c(C)cc(C)cc1CNc2[nH]nnn2
ACDLabs 12.01n1nnnc1NCc2c(OCC)c(cc(c2)C)C
Name:N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine
ZINC: ZINC000095921257
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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