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BioLiP Library

PDB CCD ID: D72
Number of entries in BioLiP: 4
Chemical formula: C15 H13 Cl2 F3 O4
InChI: InChI=1S/C15H13Cl2F3O4/c1-6(2)5-23-12-9(16)4-7-3-8(14(21)22)13(15(18,19)20)24-11(7)10(12)17/h3-4,6,13H,5H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKey: FQKMILFVTQADHR-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)COc1c(cc2c(c1Cl)O[C@H](C(=C2)C(=O)O)C(F)(F)F)Cl
CACTVS 3.370CC(C)COc1c(Cl)cc2C=C([C@@H](Oc2c1Cl)C(F)(F)F)C(O)=O
ACDLabs 12.01O=C(O)C1=Cc2c(OC1C(F)(F)F)c(Cl)c(OCC(C)C)c(Cl)c2
OpenEye OEToolkits 1.7.0CC(C)COc1c(cc2c(c1Cl)OC(C(=C2)C(=O)O)C(F)(F)F)Cl
CACTVS 3.370CC(C)COc1c(Cl)cc2C=C([CH](Oc2c1Cl)C(F)(F)F)C(O)=O
Name:(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
ChEMBL: CHEMBL1232083
ZINC: ZINC000058631987
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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