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Summary Geometry Related PDB entries

O4L

Summary

Name:	N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
Formula:	C17 H16 N4 O3
Formal charge:	0
Formula weight:	324.334 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(3-ethanoyl-2,5-dimethyl-pyrrol-1-yl)-4-oxidanylidene-3~{H}-phthalazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc32)c1C
InChI	InChI	1.06	InChI=1S/C17H16N4O3/c1-9-8-14(11(3)22)10(2)21(9)20-17(24)15-12-6-4-5-7-13(12)16(23)19-18-15/h4-8H,1-3H3,(H,19,23)(H,20,24)
InChIKey	InChI	1.06	ZRVUXGAJUNHVRN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc23)c1C
SMILES	CACTVS	3.385	CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc23)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(n1NC(=O)C2=NNC(=O)c3c2cccc3)C)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(n1NC(=O)C2=NNC(=O)c3c2cccc3)C)C(=O)C

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