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Summary Geometry Related PDB entries

VR2

Summary

Name:	1-[(3S)-5-(4-iodanylphenoxy)-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one
Formula:	C20 H24 I N3 O2
Formal charge:	0
Formula weight:	465.328 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3S)-5-(4-iodophenoxy)-3-methylpentyl]-3-(pyridin-4-yl)imidazolidin-2-one
OpenEye OEToolkits	1.9.2	1-[(3S)-5-(4-iodanylphenoxy)-3-methyl-pentyl]-3-pyridin-4-yl-imidazolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic3ccc(OCCC(CCN2C(=O)N(c1ccncc1)CC2)C)cc3
InChI	InChI	1.03	InChI=1S/C20H24IN3O2/c1-16(9-15-26-19-4-2-17(21)3-5-19)8-12-23-13-14-24(20(23)25)18-6-10-22-11-7-18/h2-7,10-11,16H,8-9,12-15H2,1H3/t16-/m0/s1
InChIKey	InChI	1.03	SVYVYARVADIYRJ-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3
SMILES	CACTVS	3.385	C[CH](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](CCN1CCN(C1=O)c2ccncc2)CCOc3ccc(cc3)I
SMILES	OpenEye OEToolkits	1.9.2	CC(CCN1CCN(C1=O)c2ccncc2)CCOc3ccc(cc3)I

222926

건을2024-07-24부터공개중

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