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Summary Geometry Related PDB entries

6UC

Summary

Name:	O3-ethyl O5-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Formula:	C22 H29 Br N2 O5
Formal charge:	0
Formula weight:	481.38 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	O3-ethyl O5-methyl (4R)-4-(2-bromophenyl)-2-[2-(dimethylamino)ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	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	InChI	1.03	XCBGSNNUPRHJGR-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)C1=C(COCCN(C)C)NC(=C([C@H]1c2ccccc2Br)C(=O)OC)C
SMILES	CACTVS	3.385	CCOC(=O)C1=C(COCCN(C)C)NC(=C([CH]1c2ccccc2Br)C(=O)OC)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCOC(=O)C1=C(NC(=C([C@H]1c2ccccc2Br)C(=O)OC)C)COCCN(C)C
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)C1=C(NC(=C(C1c2ccccc2Br)C(=O)OC)C)COCCN(C)C

227344

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