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Summary Geometry Related PDB entries

H2N

Summary

Name:	(2~{R})-4-[5-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-1,3-oxazol-3-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
Formula:	C16 H19 F N2 O7 S
Formal charge:	0
Formula weight:	402.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(2~{R})-4-[5-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-1,3-oxazol-3-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H19FN2O7S/c1-16(14(20)18-22,27(3,23)24)6-7-19-9-13(26-15(19)21)11-5-4-10(25-2)8-12(11)17/h4-5,8-9,22H,6-7H2,1-3H3,(H,18,20)/t16-/m1/s1
InChIKey	InChI	1.03	ARJXRYFNKZIMJA-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(c(F)c1)C2=CN(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)O2
SMILES	CACTVS	3.385	COc1ccc(c(F)c1)C2=CN(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C(=O)O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@](CCN1C=C(OC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.6	CC(CCN1C=C(OC1=O)c2ccc(cc2F)OC)(C(=O)NO)S(=O)(=O)C

222624

PDB entries from 2024-07-17

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