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Summary Geometry Related PDB entries

YJX

Summary

Name:	1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one
Formula:	C18 H14 N4 O
Formal charge:	0
Formula weight:	302.33 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one
OpenEye OEToolkits	1.7.2	1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydro-2H-pyrido[1,2-b]isoindol-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1ccccc1C=5N2CCCC=5c4nc3ccncc3n4
SMILES_CANONICAL	CACTVS	3.370	O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5n4
SMILES	CACTVS	3.370	O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5n4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C3=C(CCCN3C2=O)c4[nH]c5cnccc5n4
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C3=C(CCCN3C2=O)c4[nH]c5cnccc5n4
InChI	InChI	1.03	InChI=1S/C18H14N4O/c23-18-12-5-2-1-4-11(12)16-13(6-3-9-22(16)18)17-20-14-7-8-19-10-15(14)21-17/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)
InChIKey	InChI	1.03	OBSCRMJWHBYWSE-UHFFFAOYSA-N

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PDB entries from 2024-07-17

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