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Summary Geometry Related PDB entries

SF5

Summary

Name:	methyl 4-({5-[(3R)-1-(hydroxyamino)-1-oxoheptan-3-yl]-1,2,4-oxadiazol-3-yl}methyl)benzoate
Formula:	C18 H23 N3 O5
Formal charge:	0
Formula weight:	361.392 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 4-({5-[(3R)-1-(hydroxyamino)-1-oxoheptan-3-yl]-1,2,4-oxadiazol-3-yl}methyl)benzoate
OpenEye OEToolkits	2.0.4	methyl 4-[[5-[(3~{R})-1-(oxidanylamino)-1-oxidanylidene-heptan-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(CC(c1onc(n1)Cc2ccc(cc2)C(=O)OC)CCCC)=O)O
InChI	InChI	1.03	InChI=1S/C18H23N3O5/c1-3-4-5-14(11-16(22)20-24)17-19-15(21-26-17)10-12-6-8-13(9-7-12)18(23)25-2/h6-9,14,24H,3-5,10-11H2,1-2H3,(H,20,22)/t14-/m1/s1
InChIKey	InChI	1.03	PKBQPXFVXNPVJM-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC[C@H](CC(=O)NO)c1onc(Cc2ccc(cc2)C(=O)OC)n1
SMILES	CACTVS	3.385	CCCC[CH](CC(=O)NO)c1onc(Cc2ccc(cc2)C(=O)OC)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCCC[C@H](CC(=O)NO)c1nc(no1)Cc2ccc(cc2)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.4	CCCCC(CC(=O)NO)c1nc(no1)Cc2ccc(cc2)C(=O)OC

223166

건을2024-07-31부터공개중

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