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Summary Geometry Related PDB entries

6PT

Summary

Name:	4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
Formula:	C21 H19 N3 O4
Formal charge:	0
Formula weight:	377.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
OpenEye OEToolkits	2.0.4	4-[(5-ethanoyl-2-ethyl-3-oxidanylidene-6-phenyl-pyridazin-4-yl)amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc(NC=2C(=O)N(N=C(c1ccccc1)C=2C(C)=O)CC)ccc3C(=O)O
InChI	InChI	1.03	InChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)
InChIKey	InChI	1.03	HAISKEJFQSPYKC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O
SMILES	CACTVS	3.385	CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.4	CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O

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