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BioLiP

PDB CCD ID: 1VF
Number of entries in BioLiP: 2
Chemical formula: C21 H20 N2 O3
InChI: InChI=1S/C21H20N2O3/c1-22-10-12-23(13-11-22)21(25)16-8-6-15(7-9-16)20-14-18(24)17-4-2-3-5-19(17)26-20/h2-9,14H,10-13H2,1H3
InChIKey: GCCLEHACQGEQIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(C)CC1)c4ccc(C=3Oc2ccccc2C(=O)C=3)cc4
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CN1CCN(CC1)C(=O)c2ccc(cc2)C3=CC(=O)c4ccccc4O3
Name:2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chromen-4-one
ChEMBL: CHEMBL2431801
ZINC: ZINC000044602350
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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