BioLiP

PDB

BioLiP

PDB CCD ID:

9AF

Number of entries in BioLiP:

Chemical formula:

C33 H42 N4 O6

InChI:

InChI=1S/C33H42N4O6/c1-21-28(31(38)42-4)30(29(22(2)35-21)32(39)43-5)25-10-6-11-26(19-25)36-33(40)34-15-8-16-37-17-13-23(14-18-37)24-9-7-12-27(20-24)41-3/h6-7,9-12,19-20,23,30,35H,8,13-18H2,1-5H3,(H2,34,36,40)

InChIKey:

WMYSXJSJXZFODY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(C=1C(C(=C(C)NC=1C)C(OC)=O)c4cccc(NC(NCCCN2CCC(CC2)c3cccc(c3)OC)=O)c4)(=O)OC
OpenEye OEToolkits 2.0.6	CC1=C(C(C(=C(N1)C)C(=O)OC)c2cccc(c2)NC(=O)NCCCN3CCC(CC3)c4cccc(c4)OC)C(=O)OC
CACTVS 3.385	COC(=O)C1=C(C)NC(=C(C1c2cccc(NC(=O)NCCCN3CCC(CC3)c4cccc(OC)c4)c2)C(=O)OC)C

Name:

dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

ChEMBL:

CHEMBL2046866

ZINC:

ZINC000027088632

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).