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BioLiP

PDB CCD ID: 225
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl2 N O4
InChI: InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3/t15-/m1/s1
InChIKey: RZTAMFZIAATZDJ-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
OpenEye OEToolkits 1.7.0CCOC(=O)C1=C(NC(=C([C@H]1c2cccc(c2Cl)Cl)C(=O)OC)C)C
CACTVS 3.370CCOC(=O)C1=C(C)NC(=C([CH]1c2cccc(Cl)c2Cl)C(=O)OC)C
CACTVS 3.370CCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(Cl)c2Cl)C(=O)OC)C
ACDLabs 12.01O=C(OC)C1=C(NC(=C(C(=O)OCC)C1c2cccc(Cl)c2Cl)C)C
Name:FELODIPINE;
ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
ChEMBL: CHEMBL254609
ZINC: ZINC000096942202
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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