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BioLiP

PDB CCD ID: Q29
Number of entries in BioLiP: 1
Chemical formula: C14 H16 Cl2 O3
InChI: InChI=1S/C14H16Cl2O3/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H,17,18)/t9-,11-/m1/s1
InChIKey: QHYRPWZFRRIKQC-MWLCHTKSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H]1CCCC[C@@H]1COc2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl
ACDLabs 12.01O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1OC[C@H]2CCCC[C@H]2C(=O)O)Cl)Cl
CACTVS 3.385OC(=O)[CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2
Name:(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic 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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