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Summary Geometry Related PDB entries

NIW

Summary

Name:	2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Synonyms:	Nimodipine M (dehydro)
Formula:	C21 H24 N2 O7
Formal charge:	0
Formula weight:	416.424 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
OpenEye OEToolkits	2.0.6	~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c(c(c(nc1C)C)C(OC(C)C)=O)c2cc([N+]([O-])=O)ccc2)OCCOC
InChI	InChI	1.03	InChI=1S/C21H24N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12H,9-10H2,1-5H3
InChIKey	InChI	1.03	SJJUCKCPGPCJQM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOC(=O)c1c(C)nc(C)c(C(=O)OC(C)C)c1c2cccc(c2)[N+]([O-])=O
SMILES	CACTVS	3.385	COCCOC(=O)c1c(C)nc(C)c(C(=O)OC(C)C)c1c2cccc(c2)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c(c(c(n1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(c(c(n1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC

218853

건을2024-04-24부터공개중

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