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Summary Geometry Related PDB entries

3KO

Summary

Name:	(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one
Formula:	C24 H40 N4 O2
Formal charge:	0
Formula weight:	416.6 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one
OpenEye OEToolkits	1.7.6	(5R)-2-azanylidene-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylethanoyl)pyrrolidin-3-yl]methyl]-3-methyl-imidazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCCCC2)C3)CC4CCCC4
InChI	InChI	1.03	InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1
InChIKey	InChI	1.03	ZROUWOKUKKGJPH-HYBUGGRVSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCN(C3)C(=O)CC4CCCC4)C1=O
SMILES	CACTVS	3.385	CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCN(C3)C(=O)CC4CCCC4)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCN(C3)C(=O)CC4CCCC4
SMILES	OpenEye OEToolkits	1.7.6	CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCN(C3)C(=O)CC4CCCC4

222624

건을2024-07-17부터공개중

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