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BioLiP

PDB CCD ID: CBJ
Number of entries in BioLiP: 12
Chemical formula: C18 H12 Br N O6
InChI: InChI=1S/C18H12BrNO6/c19-10-2-3-12-11(7-10)15(21)17(22)20(12)8-9-1-4-13-16(14(9)18(23)24)26-6-5-25-13/h1-4,7H,5-6,8H2,(H,23,24)
InChIKey: ALXMSKACQCRMOE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c2c(ccc1OCCOc12)CN4c3ccc(Br)cc3C(=O)C4=O
OpenEye OEToolkits 1.7.0c1cc2c(cc1Br)C(=O)C(=O)N2Cc3ccc4c(c3C(=O)O)OCCO4
CACTVS 3.370OC(=O)c1c(CN2C(=O)C(=O)c3cc(Br)ccc23)ccc4OCCOc14
Name:6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ZINC: ZINC000066166928
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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