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BioLiP

PDB CCD ID: AOU
Number of entries in BioLiP: 3
Chemical formula: C25 H20 Cl2 N2 O4
InChI: InChI=1S/C25H20Cl2N2O4/c1-13(2)25-21(22(28-33-25)20-17(26)8-5-9-18(20)27)24(32)16-12-29(3)23-14(10-11-19(30)31)6-4-7-15(16)23/h4-13H,1-3H3,(H,30,31)/b11-10+
InChIKey: UIMYWZDHAJEOJS-ZHACJKMWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4cc(c(c3noc(c3C(c1cn(c2c1cccc2[C@H]=CC(O)=O)C)=O)C(C)C)c(c4)Cl)Cl
CACTVS 3.385CC(C)c1onc(c2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)C=CC(O)=O
OpenEye OEToolkits 2.0.6CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc4C=CC(=O)O)C
OpenEye OEToolkits 2.0.6CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc4/C=C/C(=O)O)C
CACTVS 3.385CC(C)c1onc(c2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)/C=C/C(O)=O
Name:(2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid
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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