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BioLiP

PDB CCD ID: KV9
Number of entries in BioLiP: 1
Chemical formula: C26 H23 N3 O6 S
InChI: InChI=1S/C26H23N3O6S/c30-20-12-22(29-4-6-32-7-5-29)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(31)28-14-16-2-1-3-27-13-16/h1-3,10-13,15H,4-9,14H2,(H,28,31)
InChIKey: ZMMQGCYUYDMFPB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O1CCOc2c1cc(cc2C(=O)NCc3cnccc3)c4c5OC(=CC(=O)c5sc4)N6CCOCC6
OpenEye OEToolkits 2.0.7c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCOCC6
CACTVS 3.385O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C(=O)C=C(Oc45)N6CCOCC6
Name:7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
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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