BioLiP

PDB

BioLiP

PDB CCD ID:

HBK

Number of entries in BioLiP:

Chemical formula:

C9 H9 N O5

InChI:

InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m0/s1

InChIKey:

GDNZNIJPBQATCZ-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1N(O)c2c(OC1O)cc(OC)cc2
CACTVS 3.370	COc1ccc2N(O)C(=O)[C@@H](O)Oc2c1
OpenEye OEToolkits 1.7.0	COc1ccc2c(c1)OC(C(=O)N2O)O
CACTVS 3.370	COc1ccc2N(O)C(=O)[CH](O)Oc2c1
OpenEye OEToolkits 1.7.0	COc1ccc2c(c1)O[C@@H](C(=O)N2O)O

Name:

(2S)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one

ZINC:

ZINC000002018621

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).