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Summary Geometry Related PDB entries

C56

Summary

Name:	4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
Formula:	C17 H26 N4 O4
Formal charge:	0
Formula weight:	350.413 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(dimethylamino)-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide
OpenEye OEToolkits	1.9.2	4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-nitro-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2
InChI	InChI	1.03	InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/t12-/m1/s1
InChIKey	InChI	1.03	AFNPLUMDSLEAPD-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1CCC[C@@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O
SMILES	CACTVS	3.385	CCN1CCC[CH]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCN1CCC[C@@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.9.2	CCN1CCCC1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O)[O-]

218500

PDB entries from 2024-04-17

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