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Summary Geometry Related PDB entries

A1AL0

Summary

Name:	N-[(1S)-2-methyl-1-(1-methyl-1H-pyrazol-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C14 H18 N6
Formal charge:	0
Formula weight:	270.333 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S)-2-methyl-1-(1-methyl-1H-pyrazol-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-2-methyl-1-(1-methylpyrazol-4-yl)propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(cn1)C(Nc1ncnc2[NH]ccc12)C(C)C
InChI	InChI	1.06	InChI=1S/C14H18N6/c1-9(2)12(10-6-18-20(3)7-10)19-14-11-4-5-15-13(11)16-8-17-14/h4-9,12H,1-3H3,(H2,15,16,17,19)/t12-/m0/s1
InChIKey	InChI	1.06	LBBFMTWSULDMQR-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3cnn(C)c3
SMILES	CACTVS	3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)c3cnn(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](c1cnn(c1)C)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(c1cnn(c1)C)Nc2c3cc[nH]c3ncn2

227111

數據於2024-11-06公開中

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