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Summary Geometry Related PDB entries

A1DBD

Summary

Name:	N-[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-c]pyridin-7-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C17 H19 N5 O2
Formal charge:	0
Formula weight:	325.365 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-c]pyridin-7-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]dioxino[2,3-c]pyridin-7-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)c1ncc2OCCOc2c1
InChI	InChI	1.06	InChI=1S/C17H19N5O2/c1-10(2)15(12-7-13-14(8-19-12)24-6-5-23-13)22-17-11-3-4-18-16(11)20-9-21-17/h3-4,7-10,15H,5-6H2,1-2H3,(H2,18,20,21,22)/t15-/m0/s1
InChIKey	InChI	1.06	PJPHOEMFZKBWQW-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3cc4OCCOc4cn3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)c3cc4OCCOc4cn3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)[C@@H](c1cc2c(cn1)OCCO2)Nc3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)C(c1cc2c(cn1)OCCO2)Nc3c4cc[nH]c4ncn3

260320

PDB entries from 2026-09-30

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