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BioLiP

PDB CCD ID: MNX
Number of entries in BioLiP: 1
Chemical formula: C13 H7 N O6
InChI: InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
InChIKey: ZOHCDJRFYXKEQW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1cccc2Oc3c(c(O)ccc3[N+]([O-])=O)C(=O)c12
OpenEye OEToolkits 1.5.0c1cc(c2c(c1)Oc3c(ccc(c3C2=O)O)[N+](=O)[O-])O
ACDLabs 10.04[O-][N+](=O)c2ccc(O)c1C(=O)c3c(O)cccc3Oc12
Name:1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE
ChEMBL: CHEMBL270512
DrugBank: DB02170
ZINC: ZINC000012501685
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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