BioLiP

PDB

BioLiP

PDB CCD ID:

6UB

Number of entries in BioLiP:

Chemical formula:

C20 H25 Cl N2 O5

InChI:

InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1

InChIKey:

HTIQEAQVCYTUBX-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
OpenEye OEToolkits 2.0.5	CCOC(=O)C1=C(NC(=C([C@@H]1c2ccccc2Cl)C(=O)OC)C)COCCN
CACTVS 3.385	CCOC(=O)C1=C(COCCN)NC(=C([C@@H]1c2ccccc2Cl)C(=O)OC)C
CACTVS 3.385	CCOC(=O)C1=C(COCCN)NC(=C([CH]1c2ccccc2Cl)C(=O)OC)C

Name:

amlodipine;
~{O}3-ethyl ~{O}5-methyl (4~{S})-2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

ChEMBL:

CHEMBL2111097

DrugBank:

DB09237

ZINC:

ZINC000100001964

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).