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BioLiP

PDB CCD ID: EZC
Number of entries in BioLiP: 2
Chemical formula: C20 H24 Cl2 O4
InChI: InChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m1/s1
InChIKey: YAWWQIFONIPBKT-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[C@@]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
OpenEye OEToolkits 2.0.7CCCC[C@@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
OpenEye OEToolkits 2.0.7CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
CACTVS 3.385CCCC[C]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
Name:2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
ChEMBL: CHEMBL1397882
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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