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BioLiP

PDB CCD ID: YYZ
Number of entries in BioLiP: 1
Chemical formula: C9 H6 Cl2 O3
InChI: InChI=1S/C9H6Cl2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,14H,(H,12,13)/b2-1+
InChIKey: YCWRKUFHHMQSOU-OWOJBTEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cc(c(c1Cl)O)Cl)/C=C/C(=O)O
ACDLabs 12.01C([C@H]=Cc1cc(Cl)c(O)c(c1)Cl)(O)=O
CACTVS 3.385OC(=O)C=Cc1cc(Cl)c(O)c(Cl)c1
OpenEye OEToolkits 2.0.6c1c(cc(c(c1Cl)O)Cl)C=CC(=O)O
CACTVS 3.385OC(=O)/C=C/c1cc(Cl)c(O)c(Cl)c1
Name:(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid
ZINC: ZINC000033847518
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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