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BioLiP

PDB CCD ID: I2F
Number of entries in BioLiP: 0
Chemical formula: C12 H26 N2 O5
InChI: InChI=1S/C12H26N2O5/c1-8(11(17)6-9(16)7-15)14-5-3-2-4-10(13)12(18)19/h9-12,15-19H,2-7,13H2,1H3/b14-8+/t9-,10-,11+/m0/s1
InChIKey: NOGRJEXZOQDSRE-WDLDIGNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=NCCCCC(C(O)O)N)C(CC(CO)O)O
OpenEye OEToolkits 2.0.7C/C(=N\CCCC[C@@H](C(O)O)N)/[C@@H](C[C@@H](CO)O)O
CACTVS 3.385CC(=NCCCC[CH](N)C(O)O)[CH](O)C[CH](O)CO
CACTVS 3.385CC(=NCCCC[C@H](N)C(O)O)[C@H](O)C[C@H](O)CO
Name:(2~{S},4~{R},5~{E})-5-[(5~{S})-5-azanyl-6-oxidanyl-hexyl]iminohexane-1,2,4-triol
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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