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BioLiP

PDB CCD ID: 3G8
Number of entries in BioLiP: 4
Chemical formula: C18 H17 N O3 S
InChI: InChI=1S/C18H17NO3S/c1-3-19(4-2)13-8-7-12-10-14(18(21)22-15(12)11-13)17(20)16-6-5-9-23-16/h5-11H,3-4H2,1-2H3
InChIKey: HSYRYXPRQYPBBQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)c3cccs3
ACDLabs 12.01O=C(C=1C(=O)Oc2cc(N(CC)CC)ccc2C=1)c3sccc3
CACTVS 3.385CCN(CC)c1ccc2C=C(C(=O)Oc2c1)C(=O)c3sccc3
Name:7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one
ChEMBL: CHEMBL1894621
ZINC: ZINC000000155802
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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