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BioLiP

PDB CCD ID: WTI
Number of entries in BioLiP: 1
Chemical formula: C18 H15 N3 O3 S
InChI: InChI=1S/C18H15N3O3S/c19-17-13(10-1-3-11(4-2-10)18(20)22)7-12(8-21-17)16-15-14(9-25-16)23-5-6-24-15/h1-4,7-9H,5-6H2,(H2,19,21)(H2,20,22)
InChIKey: AWUXFIAHZKNRJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(ccc1c2cc(cnc2N)c3c4c(cs3)OCCO4)C(=O)N
CACTVS 3.352NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCCOc34
ACDLabs 10.04O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23)cnc4N
Name:4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE
ChEMBL: CHEMBL602931
ZINC: ZINC000045386294
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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