BioLiP

PDB

BioLiP

PDB CCD ID:

NK1

Number of entries in BioLiP:

Chemical formula:

C8 H15 O3 S

InChI:

InChI=1S/C8H15O3S/c9-5-2-1-3-12-4-6(10)7(11)8(5)12/h5-11H,1-4H2/q+1/t5-,6+,7+,8-,12+/m0/s1

InChIKey:

YXHBFMXISHCSIQ-OZFRBSTCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1CC(C2C(C(C[S+]2C1)O)O)O
CACTVS 3.341	O[CH]1CCC[S+]2C[CH](O)[CH](O)[CH]12
ACDLabs 10.04	OC1CCC[S+]2C1C(O)C(O)C2
OpenEye OEToolkits 1.5.0	C1C[C@@H]([C@H]2[C@@H]([C@@H](C[S@+]2C1)O)O)O
CACTVS 3.341	O[C@H]1CCC[S@+]2C[C@@H](O)[C@@H](O)[C@H]12

Name:

(1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL

ZINC:

ZINC000139824259

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).