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Summary Geometry Related PDB entries

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Summary

Name:	N-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea
Formula:	C24 H21 Cl F N5 O2
Formal charge:	0
Formula weight:	465.907 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea
OpenEye OEToolkits	2.0.6	1-[4-chloranyl-5-[1-ethyl-7-(methylamino)-2-oxidanylidene-1,6-naphthyridin-3-yl]-2-fluoranyl-phenyl]-3-phenyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(NC(Nc1ccccc1)=O)c(cc(c2C=3C(=O)N(c4c(C=3)cnc(c4)NC)CC)Cl)F
InChI	InChI	1.03	InChI=1S/C24H21ClFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)
InChIKey	InChI	1.03	VWSRPILDGFSBIY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)C(=Cc2cnc(NC)cc12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl
SMILES	CACTVS	3.385	CCN1C(=O)C(=Cc2cnc(NC)cc12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(=O)Nc4ccccc4)NC
SMILES	OpenEye OEToolkits	2.0.6	CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(=O)Nc4ccccc4)NC

219140

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