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Summary Geometry Related PDB entries

4W4

Summary

Name:	5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C18 H17 Cl F N5 O
Formal charge:	0
Formula weight:	373.812 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits	1.9.2	5-butyl-2-[(4-chloranyl-2-fluoranyl-phenyl)methylamino]-7-oxidanylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCCC3=CC(=O)n2nc(NCc1ccc(cc1F)Cl)c(c2N3)C#N
InChI	InChI	1.03	InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
InChIKey	InChI	1.03	MRXJYWNXFPIXSE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1
SMILES	CACTVS	3.385	CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3F)Cl)C#N)N1
SMILES	OpenEye OEToolkits	1.9.2	CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3F)Cl)C#N)N1

221716

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