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Summary Geometry Related PDB entries

1YG

Summary

Name:	(2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide
Formula:	C20 H23 N3 O2 S2
Formal charge:	0
Formula weight:	401.546 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide
OpenEye OEToolkits	1.7.6	(2S)-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-phenyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2ncc(SCc1ncc(o1)C(C)(C)C)s2)C(c3ccccc3)C
InChI	InChI	1.03	InChI=1S/C20H23N3O2S2/c1-13(14-8-6-5-7-9-14)18(24)23-19-22-11-17(27-19)26-12-16-21-10-15(25-16)20(2,3)4/h5-11,13H,12H2,1-4H3,(H,22,23,24)/t13-/m0/s1
InChIKey	InChI	1.03	FIZSPBCJAWUURL-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](C(=O)Nc1sc(SCc2oc(cn2)C(C)(C)C)cn1)c3ccccc3
SMILES	CACTVS	3.385	C[CH](C(=O)Nc1sc(SCc2oc(cn2)C(C)(C)C)cn1)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](c1ccccc1)C(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C
SMILES	OpenEye OEToolkits	1.7.6	CC(c1ccccc1)C(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C

222415

数据于2024-07-10公开中

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