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Summary Geometry Related PDB entries

532

Summary

Name:	(5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one
Synonyms:	WAY-253284
Formula:	C19 H16 N4 O S
Formal charge:	0
Formula weight:	348.422 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thiophen-3-yl)-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits	1.7.2	(5S)-2-azanyl-3-methyl-5-(3-pyridin-3-ylphenyl)-5-thiophen-3-yl-imidazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4N(C(=NC4(c1ccsc1)c3cccc(c2cccnc2)c3)N)C
SMILES_CANONICAL	CACTVS	3.370	CN1C(=N[C@](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N
SMILES	CACTVS	3.370	CN1C(=N[C](C1=O)(c2cscc2)c3cccc(c3)c4cccnc4)N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CN1C(=O)[C@](N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4
SMILES	OpenEye OEToolkits	1.7.2	CN1C(=O)C(N=C1N)(c2cccc(c2)c3cccnc3)c4ccsc4
InChI	InChI	1.03	InChI=1S/C19H16N4OS/c1-23-17(24)19(22-18(23)20,16-7-9-25-12-16)15-6-2-4-13(10-15)14-5-3-8-21-11-14/h2-12H,1H3,(H2,20,22)/t19-/m0/s1
InChIKey	InChI	1.03	AOGBXAFIKRFUPJ-IBGZPJMESA-N

219140

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