BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPB

Number of entries in BioLiP:

Chemical formula:

C18 H31 N O4

InChI:

InChI=1S/C18H31NO4/c20-10-18(16(23)15(22)14(21)9-19-18)2-1-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-16,19-23H,1-10H2/t11-,12+,13-,14-,15+,16-,17+,18+/m0/s1

InChIKey:

YQJHNXNNSKQXQN-IFCQLEMFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@@]1(CCC23CC4CC(CC(C4)C2)C3)NC[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	C1C2CC3CC1CC(C2)(C3)CCC4(C(C(C(CN4)O)O)O)CO
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H]([C@@H]([C@@](N1)(CCC23CC4CC(C2)CC(C4)C3)CO)O)O)O
CACTVS 3.385	OC[C]1(CCC23CC4CC(CC(C4)C2)C3)NC[CH](O)[CH](O)[CH]1O

Name:

(2R,3R,4R,5S)-2-[2-(1-adamantyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-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).