BioLiP

PDB

BioLiP

PDB CCD ID:

U4X

Number of entries in BioLiP:

Chemical formula:

C26 H33 N O5

InChI:

InChI=1S/C26H33NO5/c28-16-23-25(30)26(31)24(29)15-27(23)12-6-1-7-13-32-17-19-14-18-8-2-3-9-20(18)22-11-5-4-10-21(19)22/h2-5,8-11,14,23-26,28-31H,1,6-7,12-13,15-17H2/t23-,24+,25-,26-/m1/s1

InChIKey:

ULWVXKHMHFFLQL-XDZVQPMWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc(c3c2cccc3)COCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc(c3c2cccc3)COCCCCCN4CC(C(C(C4CO)O)O)O
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2cc3ccccc3c4ccccc24
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2cc3ccccc3c4ccccc24

Name:

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol

ChEMBL:

CHEMBL3354023

ZINC:

ZINC000299825006

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).