BioLiP

PDB

BioLiP

PDB CCD ID:

6UC

Number of entries in BioLiP:

Chemical formula:

C22 H29 Br N2 O5

InChI:

InChI=1S/C22H29BrN2O5/c1-6-30-22(27)20-17(13-29-12-11-25(3)4)24-14(2)18(21(26)28-5)19(20)15-9-7-8-10-16(15)23/h7-10,19,24H,6,11-13H2,1-5H3/t19-/m1/s1

InChIKey:

XCBGSNNUPRHJGR-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOC(=O)C1=C(NC(=C(C1c2ccccc2Br)C(=O)OC)C)COCCN(C)C
OpenEye OEToolkits 1.7.6	CCOC(=O)C1=C(NC(=C([C@H]1c2ccccc2Br)C(=O)OC)C)COCCN(C)C
CACTVS 3.385	CCOC(=O)C1=C(COCCN(C)C)NC(=C([CH]1c2ccccc2Br)C(=O)OC)C
CACTVS 3.385	CCOC(=O)C1=C(COCCN(C)C)NC(=C([C@H]1c2ccccc2Br)C(=O)OC)C

Name:

O3-ethyl O5-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

ZINC:

ZINC000143032464

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).