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BioLiP

PDB CCD ID: MR2
Number of entries in BioLiP: 1
Chemical formula: C24 H15 N O6
InChI: InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H
InChIKey: FLWABCQDXUKNQY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c2c1cccc3c1c(cc2)C(OC3=O)(c4ccc(O)cc4)c5ccc(O)cc5
CACTVS 3.341Oc1ccc(cc1)C2(OC(=O)c3cccc4c3c2ccc4[N+]([O-])=O)c5ccc(O)cc5
OpenEye OEToolkits 1.5.0c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4)O)c5ccc(cc5)O)[N+](=O)[O-]
Name:3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE;
MR20
ChEMBL: CHEMBL303950
DrugBank: DB08204
ZINC: ZINC000006567585
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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