BioLiP

PDB

BioLiP

PDB CCD ID:

NCW

Number of entries in BioLiP:

Chemical formula:

C15 H28 N2 O4 S

InChI:

InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1

InChIKey:

LFSNQOFOMJLHIW-MEBFFEOJSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@H](O)[C@@H](O)[C@@H]2O
OpenEye OEToolkits 1.5.0	CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@@H]([C@H]([C@@H]2O)O)O
CACTVS 3.341	CCCCCCCCNC(=S)N1[CH]2CO[CH]1[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0	CCCCCCCCNC(=S)N1C2COC1C(C(C2O)O)O
ACDLabs 10.04	S=C(N2C1C(O)C(O)C(O)C2OC1)NCCCCCCCC

Name:

(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

DrugBank:

DB08260

ZINC:

ZINC000053683045

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).