BioLiP

PDB

BioLiP

PDB CCD ID:

225

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
OpenEye OEToolkits 1.7.0	CCOC(=O)C1=C(NC(=C([C@H]1c2cccc(c2Cl)Cl)C(=O)OC)C)C
CACTVS 3.370	CCOC(=O)C1=C(C)NC(=C([CH]1c2cccc(Cl)c2Cl)C(=O)OC)C
CACTVS 3.370	CCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(Cl)c2Cl)C(=O)OC)C
ACDLabs 12.01	O=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, Lydia 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).