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Summary Geometry Related PDB entries

9L5

Summary

Name:	~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide
Formula:	C19 H23 N5 O2
Formal charge:	0
Formula weight:	353.418 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H23N5O2/c1-6-24-17-8-7-14(9-16(17)21-12(3)19(24)26)18(25)22-11(2)15-10-20-23(5)13(15)4/h7-11H,6H2,1-5H3,(H,22,25)/t11-/m0/s1
InChIKey	InChI	1.03	ZHMKNBFQCHDNKP-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)C(=Nc2cc(ccc12)C(=O)N[C@@H](C)c3cnn(C)c3C)C
SMILES	CACTVS	3.385	CCN1C(=O)C(=Nc2cc(ccc12)C(=O)N[CH](C)c3cnn(C)c3C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN1c2ccc(cc2N=C(C1=O)C)C(=O)N[C@@H](C)c3cnn(c3C)C
SMILES	OpenEye OEToolkits	2.0.6	CCN1c2ccc(cc2N=C(C1=O)C)C(=O)NC(C)c3cnn(c3C)C

222415

數據於2024-07-10公開中

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