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Summary Geometry Related PDB entries

UXH

Summary

Name:	6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
Formula:	C12 H10 Cl N5 O2
Formal charge:	0
Formula weight:	291.693 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3c(c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N)N
InChI	InChI	1.03	InChI=1S/C12H10ClN5O2/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19)
InChIKey	InChI	1.03	HWRGTOQGZGTNID-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1C(=O)c2cc(nc3c(N)c(Cl)c(N)c1c23)C(N)=O
SMILES	CACTVS	3.370	CN1C(=O)c2cc(nc3c(N)c(Cl)c(N)c1c23)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=O
SMILES	OpenEye OEToolkits	1.7.6	CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=O

223532

數據於2024-08-07公開中

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