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Summary Geometry Related PDB entries

5KP

Summary

Name:	N-(3-chloro-2-methylphenyl)-4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamide
Formula:	C24 H24 Cl N5 O2
Formal charge:	0
Formula weight:	449.933 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-chloro-2-methylphenyl)-4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamide
OpenEye OEToolkits	1.9.2	N-(3-chloranyl-2-methyl-phenyl)-4-(3,4-dimethyl-7-oxidanylidene-2-phenyl-pyrazolo[3,4-d]pyridazin-6-yl)butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(cccc1NC(=O)CCCN2C(=O)c3c(C(=N2)C)c(C)n(n3)c4ccccc4)Cl
InChI	InChI	1.03	InChI=1S/C24H24ClN5O2/c1-15-19(25)11-7-12-20(15)26-21(31)13-8-14-29-24(32)23-22(16(2)27-29)17(3)30(28-23)18-9-5-4-6-10-18/h4-7,9-12H,8,13-14H2,1-3H3,(H,26,31)
InChIKey	InChI	1.03	HPMUIOXFVVIJSJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=NN(CCCC(=O)Nc2cccc(Cl)c2C)C(=O)c3nn(c(C)c13)c4ccccc4
SMILES	CACTVS	3.385	CC1=NN(CCCC(=O)Nc2cccc(Cl)c2C)C(=O)c3nn(c(C)c13)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(cccc1Cl)NC(=O)CCCN2C(=O)c3c(c(n(n3)c4ccccc4)C)C(=N2)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(cccc1Cl)NC(=O)CCCN2C(=O)c3c(c(n(n3)c4ccccc4)C)C(=N2)C

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건을2024-07-10부터공개중

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