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BioLiP Library

PDB CCD ID: 837
Number of entries in BioLiP: 2
Chemical formula: C20 H19 N O5 S
InChI: InChI=1S/C20H19NO5S/c1-2-25-20(23)14-5-3-13(4-6-14)15-12-27-19-16(22)11-17(26-18(15)19)21-7-9-24-10-8-21/h3-6,11-12H,2,7-10H2,1H3
InChIKey: VRBZWFAUTHKRBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1ccc(cc1)c2csc3C(=O)C=C(Oc23)N4CCOCC4
ACDLabs 12.01c1cc(C(OCC)=O)ccc1c2csc4c2OC(N3CCOCC3)=CC4=O
OpenEye OEToolkits 2.0.6CCOC(=O)c1ccc(cc1)c2csc3c2OC(=CC3=O)N4CCOCC4
Name:ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
ChEMBL: CHEMBL2326952
ZINC: ZINC000101661755
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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