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Summary Geometry Related PDB entries

A1DBS

Summary

Name:	N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C18 H20 N4 O2
Formal charge:	0
Formula weight:	324.377 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	3.1.0.0	~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2OCCOc2c1
InChI	InChI	1.06	InChI=1S/C18H20N4O2/c1-11(2)16(12-3-4-14-15(9-12)24-8-7-23-14)22-18-13-5-6-19-17(13)20-10-21-18/h3-6,9-11,16H,7-8H2,1-2H3,(H2,19,20,21,22)/t16-/m0/s1
InChIKey	InChI	1.06	HRCRAEXBWPFKMH-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4OCCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc[nH]c4ncn3

260320

PDB entries from 2026-09-30

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