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Summary Geometry Related PDB entries

O6S

Summary

Name:	(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
Formula:	C24 H19 N3 O5 S
Formal charge:	0
Formula weight:	461.49 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
OpenEye OEToolkits	2.0.7	(4-oxidanylidene-5-phenyl-3~{H}-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxidanylidene-1,4-benzoxazin-4-yl)propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCN2C(COc1ccccc12)=O)(=O)OCC5=Nc3c(c(cs3)c4ccccc4)C(N5)=O
InChI	InChI	1.03	InChI=1S/C24H19N3O5S/c28-20-13-31-18-9-5-4-8-17(18)27(20)11-10-21(29)32-12-19-25-23(30)22-16(14-33-24(22)26-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,30)
InChIKey	InChI	1.03	YOFCRYWWKQMPEW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5ccccc5)c4C(=O)N3
SMILES	CACTVS	3.385	O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5ccccc5)c4C(=O)N3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2csc3c2C(=O)NC(=N3)COC(=O)CCN4c5ccccc5OCC4=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2csc3c2C(=O)NC(=N3)COC(=O)CCN4c5ccccc5OCC4=O

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