BioLiP

PDB

BioLiP

PDB CCD ID:

JQ4

Number of entries in BioLiP:

Chemical formula:

C11 H21 N O4 S

InChI:

InChI=1S/C11H21NO4S/c1-3-9(13)10-11(14)6-4-8(5-7-11)12(10)17(2,15)16/h8-10,13-14H,3-7H2,1-2H3/t8-,9-,10-,11-/m0/s1

InChIKey:

MMVVKNRDPNJMKW-NAKRPEOUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC[C@@H]([C@H]1C2(CCC(N1S(=O)(=O)C)CC2)O)O
ACDLabs 12.01	C21(C(C(CC)O)N(S(C)(=O)=O)C(CC1)CC2)O
CACTVS 3.385	CC[CH](O)[CH]1N(C2CCC1(O)CC2)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6	CCC(C1C2(CCC(N1S(=O)(=O)C)CC2)O)O
CACTVS 3.385	CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)[S](C)(=O)=O

Name:

(1S,3S,4R)-3-[(1S)-1-hydroxypropyl]-2-(methylsulfonyl)-2-azabicyclo[2.2.2]octan-4-ol

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).