BioLiP

PDB

BioLiP

PDB CCD ID:

H6E

Number of entries in BioLiP:

Chemical formula:

C15 H27 N O3 S

InChI:

InChI=1S/C15H27NO3S/c17-20(18,12-14-5-4-10-19-11-14)16-9-8-15(13-16)6-2-1-3-7-15/h14H,1-13H2/t14-/m1/s1

InChIKey:

IRCQTRJXJMLOAH-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=[S](=O)(C[CH]1CCCOC1)N2CCC3(CCCCC3)C2
CACTVS 3.385	O=[S](=O)(C[C@@H]1CCCOC1)N2CCC3(CCCCC3)C2
OpenEye OEToolkits 2.0.6	C1CCC2(CC1)CCN(C2)S(=O)(=O)CC3CCCOC3
OpenEye OEToolkits 2.0.6	C1CCC2(CC1)CCN(C2)S(=O)(=O)C[C@@H]3CCCOC3

Name:

2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane

ZINC:

ZINC000097166197

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).