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Summary Geometry Related PDB entries

A1DWS

Summary

Name:	N-{[(2S)-1,1-dioxo-1lambda~6~-thian-2-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
Formula:	C13 H16 N4 O3 S
Formal charge:	0
Formula weight:	308.356 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-{[(2S)-1,1-dioxo-1lambda~6~-thian-2-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[(2~{S})-1,1-bis(oxidanylidene)thian-2-yl]methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S1(=O)CCCCC1CNC(=O)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C13H16N4O3S/c18-13(11-10-4-5-14-12(10)17-8-16-11)15-7-9-3-1-2-6-21(9,19)20/h4-5,8-9H,1-3,6-7H2,(H,15,18)(H,14,16,17)/t9-/m0/s1
InChIKey	InChI	1.06	ADTGPSOYADJXBF-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NC[C@@H]1CCCC[S]1(=O)=O)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	O=C(NC[CH]1CCCC[S]1(=O)=O)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NC[C@@H]3CCCCS3(=O)=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NCC3CCCCS3(=O)=O

262513

PDB entries from 2026-11-04

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