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Summary Geometry Related PDB entries

O6V

Summary

Name:	(1S)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate
Formula:	C24 H19 N3 O4 S2
Formal charge:	0
Formula weight:	477.555 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(OC(=O)CC2Sc1ccccc1NC2=O)C=3NC(c5c(N=3)scc5c4ccccc4)=O
InChI	InChI	1.03	InChI=1S/C24H19N3O4S2/c1-13(31-19(28)11-18-22(29)25-16-9-5-6-10-17(16)33-18)21-26-23(30)20-15(12-32-24(20)27-21)14-7-3-2-4-8-14/h2-10,12-13,18H,11H2,1H3,(H,25,29)(H,26,27,30)/t13-,18-/m0/s1
InChIKey	InChI	1.03	KTBNGJHCLCHCKH-UGSOOPFHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C3=Nc4scc(c5ccccc5)c4C(=O)N3
SMILES	CACTVS	3.385	C[CH](OC(=O)C[CH]1Sc2ccccc2NC1=O)C3=Nc4scc(c5ccccc5)c4C(=O)N3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C1=Nc2c(c(cs2)c3ccccc3)C(=O)N1)OC(=O)C[C@H]4C(=O)Nc5ccccc5S4
SMILES	OpenEye OEToolkits	2.0.7	CC(C1=Nc2c(c(cs2)c3ccccc3)C(=O)N1)OC(=O)CC4C(=O)Nc5ccccc5S4

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数据于2024-08-14公开中

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