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BioLiP

PDB CCD ID: 6XZ
Number of entries in BioLiP: 5
Chemical formula: C21 H22 N2 O5
InChI: InChI=1S/C21H22N2O5/c1-27-16-4-2-15(3-5-16)23-10-8-22(9-11-23)13-14-12-19(25)28-21-17(14)6-7-18(24)20(21)26/h2-7,12,24,26H,8-11,13H2,1H3
InChIKey: NSCKGTDRMZINFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc(c4O)O
CACTVS 3.385COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34
Name:4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one
ZINC: ZINC000054219977
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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