BioLiP

PDB

BioLiP

PDB CCD ID:

M89

Number of entries in BioLiP:

Chemical formula:

C13 H9 N3 O3 S

InChI:

InChI=1S/C13H9N3O3S/c14-4-7-1-2-10-9(3-7)19-6-11(20-10)8-5-15-12(17)13(18)16-8/h1-3,5,11H,6H2,(H,15,17)(H,16,18)/t11-/m0/s1

InChIKey:

GRRZGHVZXKQFHU-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C#N)OC[C@H](S2)C3=CNC(=O)C(=O)N3
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C#N)OCC(S2)C3=CNC(=O)C(=O)N3
CACTVS 3.385	O=C1NC=C(NC1=O)[C@@H]2COc3cc(ccc3S2)C#N
CACTVS 3.385	O=C1NC=C(NC1=O)[CH]2COc3cc(ccc3S2)C#N
ACDLabs 12.01	O=C1NC=C(NC1=O)C1COc2cc(ccc2S1)C#N

Name:

(3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile

ChEMBL:

CHEMBL5186374

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).