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BioLiP

PDB CCD ID: 0P8
Number of entries in BioLiP: 1
Chemical formula: C20 H21 Br2 N3 O2
InChI: InChI=1S/C20H21Br2N3O2/c1-27-20-13(9-14(21)10-16(20)22)12-23-7-4-8-24-19-11-18(26)15-5-2-3-6-17(15)25-19/h2-3,5-6,9-11,23H,4,7-8,12H2,1H3,(H2,24,25,26)
InChIKey: YDCWHIAOHSUPCM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1cc(c(OC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
CACTVS 3.370COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2
OpenEye OEToolkits 1.7.6COc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2
Name:2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one
ZINC: ZINC000095921307
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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