BioLiP

PDB

BioLiP

PDB CCD ID:

N0T

Number of entries in BioLiP:

Chemical formula:

C14 H29 N O4

InChI:

InChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-11-10(9-16)12(17)14(19)13(11)18/h10-19H,2-9H2,1H3/t10-,11+,12-,13-,14-/m0/s1

InChIKey:

UZTOTQLQFAGSAI-NDKCEZKHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCCNC1C(C(C(C1O)O)O)CO
OpenEye OEToolkits 2.0.7	CCCCCCCCN[C@@H]1[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO
CACTVS 3.385	CCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
CACTVS 3.385	CCCCCCCCN[CH]1[CH](O)[CH](O)[CH](O)[CH]1CO

Name:

(1~{S},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-5-(octylamino)cyclopentane-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).