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BioLiP

PDB CCD ID: DB5
Number of entries in BioLiP: 6
Chemical formula: C9 H13 N3 O3
InChI: InChI=1S/C9H13N3O3/c13-9(14)15-7-5-3-1-2-4-6-8(7)11-12-10-6/h7H,1-5H2,(H,13,14)(H,10,11,12)/t7-/m0/s1
InChIKey: ZBJGIWFCJONVKZ-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)O[CH]1CCCCCc2[nH]nnc12
OpenEye OEToolkits 2.0.6C1CCc2c(nn[nH]2)[C@H](CC1)OC(=O)O
CACTVS 3.385OC(=O)O[C@H]1CCCCCc2[nH]nnc12
OpenEye OEToolkits 2.0.6C1CCc2c(nn[nH]2)C(CC1)OC(=O)O
Name:[(4~{S})-4,5,6,7,8,9-hexahydro-1~{H}-cycloocta[d][1,2,3]triazol-4-yl] hydrogen carbonate
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)(download the PDF file).
  • 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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