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Summary Geometry Related PDB entries

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Summary

Name:	(2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
Formula:	C21 H20 N4 O
Formal charge:	0
Formula weight:	344.41 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
OpenEye OEToolkits	1.7.6	(5R)-2-azanylidene-5-cyclopropyl-3-methyl-5-[3-(5-prop-1-ynylpyridin-3-yl)phenyl]imidazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(C(=[N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)C
InChI	InChI	1.03	InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1
InChIKey	InChI	1.03	HORHMTMHXZJNQJ-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.370	CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)C4CC4
SMILES	CACTVS	3.370	CC#Cc1cncc(c1)c2cccc(c2)[C]3(NC(=N)N(C)C3=O)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)C#CC)C4CC4
SMILES	OpenEye OEToolkits	1.7.6	CC#Cc1cc(cnc1)c2cccc(c2)C3(C(=O)N(C(=N)N3)C)C4CC4

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