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BioLiP

PDB CCD ID: A1ICG
Number of entries in BioLiP: 2
Chemical formula: C21 H21 Br N2 O4
InChI: InChI=1S/C21H21BrN2O4/c1-12-8-15(22)4-6-17(12)23-19(26)11-24(3)10-14-9-20(27)28-21-13(2)18(25)7-5-16(14)21/h4-9,25H,10-11H2,1-3H3,(H,23,26)
InChIKey: VRVRPZJTYVPJNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1NC(=O)CN(C)CC2=CC(=O)Oc3c2ccc(c3C)O)Br
CACTVS 3.385CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC(=O)Oc3c(C)c(O)ccc23
Name:~{N}-(4-bromanyl-2-methyl-phenyl)-2-[methyl-[(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl]amino]ethanamide
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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