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Summary Geometry Related PDB entries

Y1Y

Summary

Name:	3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
Formula:	C11 H15 N O5 S
Formal charge:	0
Formula weight:	273.306 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
OpenEye OEToolkits	2.0.7	(3~{S},4~{S})-3-azanyl-5-(5-methylthiophen-2-yl)carbonyloxy-4-oxidanyl-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O
InChI	InChI	1.03	InChI=1S/C11H15NO5S/c1-6-2-3-9(18-6)11(16)17-5-8(13)7(12)4-10(14)15/h2-3,7-8,13H,4-5,12H2,1H3,(H,14,15)/t7-,8+/m0/s1
InChIKey	InChI	1.03	KXRRUTLJMZJEOR-JGVFFNPUSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(cc1)C(=O)OC[C@@H](O)[C@@H](N)CC(O)=O
SMILES	CACTVS	3.385	Cc1sc(cc1)C(=O)OC[CH](O)[CH](N)CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(s1)C(=O)OC[C@H]([C@H](CC(=O)O)N)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(s1)C(=O)OCC(C(CC(=O)O)N)O

222415

PDB entries from 2024-07-10

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