BioLiP

PDB

BioLiP

PDB CCD ID:

LD2

Number of entries in BioLiP:

Chemical formula:

C18 H15 N5 O2 S

InChI:

InChI=1S/C18H15N5O2S/c24-17-10-25-16-7-6-13(9-15(16)20-17)14(8-12-4-2-1-3-5-12)22-23-11-19-21-18(23)26/h1-7,9,11H,8,10H2,(H,20,24)(H,21,26)/b22-14+

InChIKey:

VWKIYKOULJUXRZ-HYARGMPZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Sc1nncn1/N=C(Cc2ccccc2)/c3ccc4OCC(=O)Nc4c3
CACTVS 3.370	Sc1nncn1N=C(Cc2ccccc2)c3ccc4OCC(=O)Nc4c3
OpenEye OEToolkits 1.7.2	c1ccc(cc1)C/C(=N\n2cnnc2S)/c3ccc4c(c3)NC(=O)CO4
OpenEye OEToolkits 1.7.2	c1ccc(cc1)CC(=Nn2cnnc2S)c3ccc4c(c3)NC(=O)CO4
ACDLabs 12.01	O=C1Nc4c(OC1)ccc(\C(=N\n2cnnc2S)Cc3ccccc3)c4

Name:

6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one;
6-[(1E)-N-(3-mercapto-4H-1,2,4-triazolo-4-yl)-2-phenylethanimidoyl]-2H-1,4-benzooxazin-3(4H)-one

ZINC:

ZINC000098209104

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).