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BioLiP

PDB CCD ID: 2NS
Number of entries in BioLiP: 1
Chemical formula: C23 H20 N4 O4
InChI: InChI=1S/C23H20N4O4/c1-28-18-10-13(11-19(29-2)22(18)30-3)26-23-27-17-9-5-7-15(21(17)31-23)14-6-4-8-16-20(14)25-12-24-16/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKey: ZWUCWBYYVLQXEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)Nc2nc3cccc(c3o2)c4cccc5c4[nH]cn5
ACDLabs 12.01O(c1cc(cc(OC)c1OC)Nc2nc3cccc(c3o2)c5cccc4ncnc45)C
Name:7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
ChEMBL: CHEMBL3298194
ZINC: ZINC000098208217
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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