BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEJ

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3 O3 S

InChI:

InChI=1S/C9H11N3O3S/c13-16(14)8-2-1-3-11-9(8)15-7-5-10-4-6(7)12-16/h1-3,6-7,10,12H,4-5H2

InChIKey:

VPWBEBRXWCOSSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(nc1)OC3CNCC3NS2(=O)=O
OpenEye OEToolkits 2.0.7	c1cc2c(nc1)O[C@H]3CNC[C@H]3NS2(=O)=O
CACTVS 3.385	O=[S]1(=O)N[CH]2CNC[CH]2Oc3ncccc13
CACTVS 3.385	O=[S]1(=O)N[C@@H]2CNC[C@@H]2Oc3ncccc13

Name:

(3~{S},7~{R})-2-oxa-9$l^{6}-thia-5,8,14-triazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene 9,9-dioxide

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).