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Summary Geometry Related PDB entries

906

Summary

Name:	1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
Formula:	C23 H31 N5 O3
Formal charge:	0
Formula weight:	425.524 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
OpenEye OEToolkits	1.7.6	1-(2-azanylpyridin-4-yl)-3-[(3S)-5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]imidazolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(c1ccnc(N)c1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C
InChI	InChI	1.03	InChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+/t18-/m0/s1
InChIKey	InChI	1.03	SRJKGDFZRYDLKM-WYZSWBMLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
SMILES	CACTVS	3.385	CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)N
SMILES	OpenEye OEToolkits	1.7.6	CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)N

222415

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