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Summary Geometry Related PDB entries

3VJ

Summary

Name:	3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
Formula:	C22 H23 Cl2 N3 O4
Formal charge:	0
Formula weight:	464.342 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
OpenEye OEToolkits	1.9.2	N-[2-(2-azanylideneethylamino)-2-oxidanylidene-ethyl]-3-[2-[3,5-bis(chloranyl)phenyl]-2-methyl-propanoyl]-4-methoxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)C(C(=O)c2cc(C(=O)NCC(=O)NCC=[N@H])ccc2OC)(C)C
InChI	InChI	1.03	InChI=1S/C22H23Cl2N3O4/c1-22(2,14-9-15(23)11-16(24)10-14)20(29)17-8-13(4-5-18(17)31-3)21(30)27-12-19(28)26-7-6-25/h4-6,8-11,25H,7,12H2,1-3H3,(H,26,28)(H,27,30)/b25-6-
InChIKey	InChI	1.03	BXGGHAHXZXWBGP-HGBQSQDTSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCC(=O)NCC=N
SMILES	CACTVS	3.385	COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCC(=O)NCC=N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	[H]/N=C\CNC(=O)CNC(=O)c1ccc(c(c1)C(=O)C(C)(C)c2cc(cc(c2)Cl)Cl)OC
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCC(=O)NCC=N

220113

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