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BioLiP

PDB CCD ID: 6ZY
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N O4
InChI: InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3
InChIKey: SHGFQSFSJDFZLK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1oc2cc3OC(=O)C(=C(C)c3cc2c1C)CCC(=O)N4CCCCC4
ACDLabs 12.01C2(=O)C(CCC(=O)N1CCCCC1)=C(c3c(O2)cc4c(c3)c(c(o4)C)C)C
OpenEye OEToolkits 2.0.5Cc1c(oc2c1cc3c(c2)OC(=O)C(=C3C)CCC(=O)N4CCCCC4)C
Name:2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one
ChEMBL: CHEMBL1335126
ZINC: ZINC000004743756
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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