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BioLiP

PDB CCD ID: WA9
Number of entries in BioLiP: 2
Chemical formula: C23 H20 Cl2 O5
InChI: InChI=1S/C23H20Cl2O5/c1-28-22(23(26)27)17-9-6-12-20(29-13-15-7-2-4-10-18(15)24)21(17)30-14-16-8-3-5-11-19(16)25/h2-12,22H,13-14H2,1H3,(H,26,27)/t22-/m1/s1
InChIKey: CWACAJRSVNPLPE-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3ccccc3Cl
CACTVS 3.385CO[C@@H](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3ccccc3Cl
OpenEye OEToolkits 2.0.7COC(c1cccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O
OpenEye OEToolkits 2.0.7CO[C@H](c1cccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O
ACDLabs 12.01Clc1ccccc1COc1cccc(C(OC)C(=O)O)c1OCc1ccccc1Cl
Name:(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid
ZINC: ZINC000036310705
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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