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Summary Geometry Related PDB entries

465

Summary

Name:	8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
Formula:	C13 H10 Cl N5 O2
Formal charge:	0
Formula weight:	303.704 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3c(\N=C)c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N
InChI	InChI	1.03	InChI=1S/C13H10ClN5O2/c1-17-10-7(14)8(15)11-6-4(13(21)19(11)2)3-5(12(16)20)18-9(6)10/h3H,1,15H2,2H3,(H2,16,20)
InChIKey	InChI	1.03	IRLASAQBVTZKMT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1C(=O)c2cc(nc3c(N=C)c(Cl)c(N)c1c23)C(N)=O
SMILES	CACTVS	3.370	CN1C(=O)c2cc(nc3c(N=C)c(Cl)c(N)c1c23)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O)N)C1=O
SMILES	OpenEye OEToolkits	1.7.6	CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O)N)C1=O

223532

數據於2024-08-07公開中

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