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Summary Geometry Related PDB entries

A1ATX

Summary

Name:	(1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine
Formula:	C18 H18 N2 O2 S
Formal charge:	0
Formula weight:	326.413 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine
OpenEye OEToolkits	2.0.7	(1~{R})-1-(1,3-benzodioxol-4-yl)-~{N}-[2-(1,2-benzothiazol-3-yl)ethyl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(NCCc1nsc2ccccc21)c1cccc2OCOc21
InChI	InChI	1.06	InChI=1S/C18H18N2O2S/c1-12(13-6-4-7-16-18(13)22-11-21-16)19-10-9-15-14-5-2-3-8-17(14)23-20-15/h2-8,12,19H,9-11H2,1H3/t12-/m1/s1
InChIKey	InChI	1.06	NSLXTKXZHISXFJ-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NCCc1nsc2ccccc12)c3cccc4OCOc34
SMILES	CACTVS	3.385	C[CH](NCCc1nsc2ccccc12)c3cccc4OCOc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1cccc2c1OCO2)NCCc3c4ccccc4sn3
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc2c1OCO2)NCCc3c4ccccc4sn3

226707

PDB entries from 2024-10-30

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