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BioLiP

PDB CCD ID: 1VE
Number of entries in BioLiP: 1
Chemical formula: C17 H13 N5 O3
InChI: InChI=1S/C17H13N5O3/c18-17-15(21-25-22-17)16(23)10-4-3-5-11(8-10)24-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H2,18,22)(H,19,20)
InChIKey: BVOFVPANMGREFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nonc1C(=O)c2cccc(OCc3[nH]c4ccccc4n3)c2
ACDLabs 12.01O=C(c3cccc(OCc2nc1ccccc1n2)c3)c4nonc4N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)COc3cccc(c3)C(=O)c4c(non4)N
Name:(4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone
ZINC: ZINC000098208035
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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