BioLiP

PDB

BioLiP

PDB CCD ID:

XQ9

Number of entries in BioLiP:

Chemical formula:

C17 H29 N3 O3 S

InChI:

InChI=1S/C17H29N3O3S/c1-24(22,23)20-4-2-15(3-5-20)18-16(21)19-17-9-12-6-13(10-17)8-14(7-12)11-17/h12-15H,2-11H2,1H3,(H2,18,19,21)/t12-,13+,14-,17-

InChIKey:

DBPGHZGPUBWOQS-ZZNDEYBLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3
CACTVS 3.385	C[S](=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(CC(C4)C2)C3

Name:

1-(1-adamantyl)-3-(1-methylsulfonylpiperidin-4-yl)urea

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).