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BioLiP

PDB CCD ID: 6ZW
Number of entries in BioLiP: 10
Chemical formula: C14 H17 N O2
InChI: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2Oc1cc(ccc1C(=C2)C)N(CC)CC
OpenEye OEToolkits 2.0.5CCN(CC)c1ccc2c(c1)OC(=O)C=C2C
CACTVS 3.385CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C
Name:7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one
ChEMBL: CHEMBL315348
ZINC: ZINC000000057145
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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