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Summary Geometry Related PDB entries

3PQ

Summary

Name:	2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide
Formula:	C13 H14 Cl N3 O4
Formal charge:	0
Formula weight:	311.721 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide
OpenEye OEToolkits	1.9.2	2-(4-chloranylphenoxy)-N-[[(4R)-4-methyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC1(C(=O)NC(=O)N1)C)COc2ccc(Cl)cc2
InChI	InChI	1.03	InChI=1S/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/m1/s1
InChIKey	InChI	1.03	LNIRXDCIYOBRPL-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
SMILES	CACTVS	3.385	C[C]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@]1(C(=O)NC(=O)N1)CNC(=O)COc2ccc(cc2)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC1(C(=O)NC(=O)N1)CNC(=O)COc2ccc(cc2)Cl

223166

数据于2024-07-31公开中

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