BioLiP

PDB

BioLiP

PDB CCD ID:

U54

Number of entries in BioLiP:

Chemical formula:

C21 H41 N5 O4

InChI:

InChI=1S/C21H41N5O4/c22-10-6-5-9-16-14-26(25-24-16)12-8-4-2-1-3-7-11-23-18-13-19(28)21(30)20(29)17(18)15-27/h14,17-21,23,27-30H,1-13,15,22H2/t17-,18+,19-,20+,21+/m0/s1

InChIKey:

IZNFXKUUDPEZNL-QGLKVJOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(nnn1CCCCCCCCN[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CCCCN
OpenEye OEToolkits 2.0.7	c1c(nnn1CCCCCCCCNC2CC(C(C(C2CO)O)O)O)CCCCN
CACTVS 3.385	NCCCCc1cn(CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1
CACTVS 3.385	NCCCCc1cn(CCCCCCCCN[C@@H]2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1

Name:

(1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-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).