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BioLiP

PDB CCD ID: HBK
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01O=C1N(O)c2c(OC1O)cc(OC)cc2
CACTVS 3.370COc1ccc2N(O)C(=O)[C@@H](O)Oc2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)OC(C(=O)N2O)O
CACTVS 3.370COc1ccc2N(O)C(=O)[CH](O)Oc2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(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, Peter L 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).

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