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Summary Geometry Related PDB entries

79H

Summary

Name:	5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C17 H21 N7 O
Formal charge:	0
Formula weight:	339.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H21N7O/c1-11(2)14-15(13-9-19-23(10-13)6-5-22(3)4)21-16-12(7-18)8-20-24(16)17(14)25/h8-11,14H,5-6H2,1-4H3/t14-/m1/s1
InChIKey	InChI	1.03	IHWTUDNGWXTJCT-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3
SMILES	CACTVS	3.385	CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C
SMILES	OpenEye OEToolkits	2.0.5	CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C

222624

PDB entries from 2024-07-17

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