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Summary Geometry Related PDB entries

3KT

Summary

Name:	(2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one
Formula:	C24 H42 N4 O
Formal charge:	0
Formula weight:	402.616 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(C(=[N@H])NC1(CC3CCCC(NC2CCCC2)C3)CCC4CCCCC4)C
InChI	InChI	1.03	InChI=1S/C24H42N4O/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20/h18-21,26H,2-17H2,1H3,(H2,25,27)/t19-,21+,24+/m0/s1
InChIKey	InChI	1.03	NOZCXTAZEGFFAQ-XZDHIHRUSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)NC4CCCC4)C1=O
SMILES	CACTVS	3.385	CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCC[CH](C3)NC4CCCC4)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCC[C@H](C3)NC4CCCC4
SMILES	OpenEye OEToolkits	1.7.6	CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)NC4CCCC4

222624

PDB entries from 2024-07-17

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