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BioLiP

PDB CCD ID: V77
Number of entries in BioLiP: 2
Chemical formula: C16 H23 Cl O3
InChI: InChI=1S/C16H23ClO3/c1-2-3-4-5-6-7-15(20-12-16(18)19)13-8-10-14(17)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,18,19)/t15-/m0/s1
InChIKey: AYARWYQDJCOTIK-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl
OpenEye OEToolkits 2.0.6CCCCCCCC(c1ccc(cc1)Cl)OCC(=O)O
OpenEye OEToolkits 2.0.6CCCCCCC[C@@H](c1ccc(cc1)Cl)OCC(=O)O
CACTVS 3.385CCCCCCC[CH](OCC(O)=O)c1ccc(Cl)cc1
CACTVS 3.385CCCCCCC[C@H](OCC(O)=O)c1ccc(Cl)cc1
Name:{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic 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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