BioLiP

PDB

BioLiP

PDB CCD ID:

P9Q

Number of entries in BioLiP:

Chemical formula:

C15 H32 N2 O4

InChI:

InChI=1S/C15H32N2O4/c16-7-5-3-1-2-4-6-8-17-12-9-13(19)15(21)14(20)11(12)10-18/h11-15,17-21H,1-10,16H2/t11-,12+,13-,14+,15+/m0/s1

InChIKey:

HEJOCOWXPPQFHY-XPABHHOTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)NCCCCCCCCN
CACTVS 3.385	NCCCCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1CO
OpenEye OEToolkits 2.0.7	C1C(C(C(C(C1O)O)O)CO)NCCCCCCCCN
CACTVS 3.385	NCCCCCCCCN[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

Name:

(1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-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).