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BioLiP

PDB CCD ID: E9S
Number of entries in BioLiP: 1
Chemical formula: C10 H7 Br O5
InChI: InChI=1S/C10H7BrO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12,14H,(H,15,16)/b8-4-
InChIKey: SWAMTZRFTRZXLW-YWEYNIOJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1ccc(c(c1C([C@H]=C(C(O)=O)O)=O)Br)O
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)O)Br)C(=O)C=C(C(=O)O)O
CACTVS 3.385OC(=O)C(O)=CC(=O)c1cccc(O)c1Br
CACTVS 3.385OC(=O)\C(O)=C\C(=O)c1cccc(O)c1Br
Name:(2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-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)(download the PDF file).
  • 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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