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Summary Geometry Related PDB entries

A1AWE

Summary

Name:	2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate
Formula:	C12 H13 N O6 S
Formal charge:	0
Formula weight:	299.3 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate
OpenEye OEToolkits	2.0.7	2-[(1~{R})-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]sulfanylethyl methanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C12H13NO6S/c1-8(20-3-2-17-6-14)9-4-11-12(19-7-18-11)5-10(9)13(15)16/h4-6,8H,2-3,7H2,1H3/t8-/m1/s1
InChIKey	InChI	1.06	OAPSBASJSSKBSD-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
SMILES	CACTVS	3.385	C[CH](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O

248335

PDB entries from 2026-01-28

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