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Summary Geometry Related PDB entries

A1DBM

Summary

Name:	N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C19 H22 N4 O2
Formal charge:	0
Formula weight:	338.404 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]-5-methyl-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]-5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)C(Nc1ncnc2[NH]cc(C)c21)c1ccc2OCCOc2c1
InChI	InChI	1.06	InChI=1S/C19H22N4O2/c1-11(2)17(13-4-5-14-15(8-13)25-7-6-24-14)23-19-16-12(3)9-20-18(16)21-10-22-19/h4-5,8-11,17H,6-7H2,1-3H3,(H2,20,21,22,23)/t17-/m0/s1
InChIKey	InChI	1.06	BYNUDIRHVCYYKC-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]cc(C)c12)c3ccc4OCCOc4c3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]cc(C)c12)c3ccc4OCCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c[nH]c2c1c(ncn2)N[C@H](c3ccc4c(c3)OCCO4)C(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c[nH]c2c1c(ncn2)NC(c3ccc4c(c3)OCCO4)C(C)C

260320

PDB entries from 2026-09-30

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