BioLiP

PDB

BioLiP

PDB CCD ID:

I2F

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=NCCCCC(C(O)O)N)C(CC(CO)O)O
OpenEye OEToolkits 2.0.7	C/C(=N\CCCC[C@@H](C(O)O)N)/[C@@H](C[C@@H](CO)O)O
CACTVS 3.385	CC(=NCCCC[CH](N)C(O)O)[CH](O)C[CH](O)CO
CACTVS 3.385	CC(=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, Lydia 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).