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BioLiP

PDB CCD ID: 3HT
Number of entries in BioLiP: 2
Chemical formula: C16 H12 N4 O2 S
InChI: InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
InChIKey: QBVJMUOTMRYUKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)n2cnc3c2cc(cc3)C4=NNC(=S)O4
ACDLabs 10.04S=C1OC(=NN1)c4cc2c(ncn2c3ccc(OC)cc3)cc4
CACTVS 3.341COc1ccc(cc1)n2cnc3ccc(cc23)C4=NNC(=S)O4
Name:5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione
ChEMBL: CHEMBL1230134
DrugBank: DB07058
ZINC: ZINC000053683805
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)(download the PDF file).
  • 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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