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Summary Geometry Related PDB entries

A1A3J

Summary

Name:	N-(2-aminoethyl)-4-(7H-purin-6-yl)-3,4-dihydro-2H-1,4-thiazine-6-carboxamide
Formula:	C12 H15 N7 O S
Formal charge:	0
Formula weight:	305.359 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-(2-aminoethyl)-4-(7H-purin-6-yl)-3,4-dihydro-2H-1,4-thiazine-6-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(2-azanylethyl)-4-(7~{H}-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCCNC(=O)C1=CN(CCS1)c1ncnc2nc[NH]c12
InChI	InChI	1.06	InChI=1S/C12H15N7OS/c13-1-2-14-12(20)8-5-19(3-4-21-8)11-9-10(16-6-15-9)17-7-18-11/h5-7H,1-4,13H2,(H,14,20)(H,15,16,17,18)
InChIKey	InChI	1.06	VRAFPHRHTNMYTP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCNC(=O)C1=CN(CCS1)c2ncnc3nc[nH]c23
SMILES	CACTVS	3.385	NCCNC(=O)C1=CN(CCS1)c2ncnc3nc[nH]c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1[nH]c2c(n1)ncnc2N3CCSC(=C3)C(=O)NCCN
SMILES	OpenEye OEToolkits	2.0.7	c1[nH]c2c(n1)ncnc2N3CCSC(=C3)C(=O)NCCN

250359

PDB entries from 2026-03-11

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