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BioLiP

PDB CCD ID: MTB
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N2 O3
InChI: InChI=1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+
InChIKey: RLAQYNIYEMUFPA-VHEBQXMUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(ccc1O)N=Nc2ccccc2C(=O)O
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(ccc1O)/N=N/c2ccccc2C(=O)O
CACTVS 3.341CC(C)(C)c1cc(ccc1O)N=Nc2ccccc2C(O)=O
ACDLabs 10.04O=C(O)c2ccccc2/N=N/c1ccc(O)c(c1)C(C)(C)C
Name:2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
DrugBank: DB08216
ZINC: ZINC000038187964
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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