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Summary Geometry Related PDB entries

A1ATP

Summary

Name:	(5R)-N-[2-(1,2-benzothiazol-3-yl)ethyl]-1-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
Formula:	C20 H23 N3 S
Formal charge:	0
Formula weight:	337.482 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-N-[2-(1,2-benzothiazol-3-yl)ethyl]-1-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
OpenEye OEToolkits	2.0.7	(5~{R})-~{N}-[2-(1,2-benzothiazol-3-yl)ethyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCCC(NCCc2nsc3ccccc32)c2ccccc21
InChI	InChI	1.06	InChI=1S/C20H23N3S/c1-23-14-6-9-17(15-7-2-4-10-19(15)23)21-13-12-18-16-8-3-5-11-20(16)24-22-18/h2-5,7-8,10-11,17,21H,6,9,12-14H2,1H3/t17-/m1/s1
InChIKey	InChI	1.06	NTSRRQYIQQABFA-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC[C@@H](NCCc2nsc3ccccc23)c4ccccc14
SMILES	CACTVS	3.385	CN1CCC[CH](NCCc2nsc3ccccc23)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC[C@H](c2c1cccc2)NCCc3c4ccccc4sn3
SMILES	OpenEye OEToolkits	2.0.7	CN1CCCC(c2c1cccc2)NCCc3c4ccccc4sn3

247947

PDB entries from 2026-01-21

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