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Summary Geometry Related PDB entries

QGY

Summary

Name:	(1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Formula:	C19 H16 Br N5 O2
Formal charge:	0
Formula weight:	426.267 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
OpenEye OEToolkits	2.0.7	2-azanyl-5-bromanyl-1-(2,6-dimethyl-3-oxidanyl-phenyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)c1c2nc3c(Br)cccc3nc2n(c1N)c1c(C)ccc(O)c1C
InChI	InChI	1.03	InChI=1S/C19H16BrN5O2/c1-8-6-7-12(26)9(2)16(8)25-17(21)13(18(22)27)15-19(25)23-11-5-3-4-10(20)14(11)24-15/h3-7,26H,21H2,1-2H3,(H2,22,27)
InChIKey	InChI	1.03	KZBOZXNEKFYHQT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O)c3nc4c(Br)cccc4nc23
SMILES	CACTVS	3.385	Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O)c3nc4c(Br)cccc4nc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1n2c(c(c3c2nc4cccc(c4n3)Br)C(=O)N)N)C)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1n2c(c(c3c2nc4cccc(c4n3)Br)C(=O)N)N)C)O

223532

数据于2024-08-07公开中

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