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Summary Geometry Related PDB entries

Q0B

Summary

Name:	2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Formula:	C22 H22 Cl N5 O2
Formal charge:	0
Formula weight:	423.895 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
OpenEye OEToolkits	1.9.2	2-azanyl-1-(2-chlorophenyl)-N-(3-ethoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCCCOCC)N
InChI	InChI	1.03	InChI=1S/C22H22ClN5O2/c1-2-30-13-7-12-25-22(29)18-19-21(27-16-10-5-4-9-15(16)26-19)28(20(18)24)17-11-6-3-8-14(17)23/h3-6,8-11H,2,7,12-13,24H2,1H3,(H,25,29)
InChIKey	InChI	1.03	JFHMDUNXLJNQOU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOCCCNC(=O)c1c(N)n(c2ccccc2Cl)c3nc4ccccc4nc13
SMILES	CACTVS	3.385	CCOCCCNC(=O)c1c(N)n(c2ccccc2Cl)c3nc4ccccc4nc13
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCOCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccccc4Cl
SMILES	OpenEye OEToolkits	1.9.2	CCOCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccccc4Cl

223532

PDB entries from 2024-08-07

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