BioLiP

PDB

BioLiP

PDB CCD ID:

NK2

Number of entries in BioLiP:

Chemical formula:

C8 H15 O2 S

InChI:

InChI=1S/C8H15O2S/c9-6-5-11-4-2-1-3-7(11)8(6)10/h6-10H,1-5H2/q+1/t6-,7+,8-,11-/m1/s1

InChIKey:

CTIJTKTUZSCTEC-FBSDJGSXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1CC[S@@+]2C[C@H]([C@H]([C@@H]2C1)O)O
CACTVS 3.341	O[C@@H]1C[S@@+]2CCCC[C@H]2[C@@H]1O
OpenEye OEToolkits 1.5.0	C1CC[S+]2CC(C(C2C1)O)O
ACDLabs 10.04	OC2C1[S+](CCCC1)CC2O
CACTVS 3.341	O[CH]1C[S+]2CCCC[CH]2[CH]1O

Name:

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

ZINC:

ZINC000139824406

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).