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Summary Geometry Related PDB entries

VQP

Summary

Name:	N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea
Formula:	C23 H27 F2 N5 O2
Formal charge:	0
Formula weight:	443.49 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea
OpenEye OEToolkits	2.0.7	1-(3,3-dimethylbutyl)-3-[2-fluoranyl-5-[(5-fluoranyl-3-methyl-4-oxidanylidene-quinazolin-6-yl)amino]-4-methyl-phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(c(cc1NC(NCCC(C)(C)C)=O)Nc3ccc2c(C(N(C)C=N2)=O)c3F)C)F
InChI	InChI	1.03	InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32)
InChIKey	InChI	1.03	LERFSNRPSMKJCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=Nc2ccc(Nc3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(F)c2C1=O
SMILES	CACTVS	3.385	CN1C=Nc2ccc(Nc3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(F)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1Nc2ccc3c(c2F)C(=O)N(C=N3)C)NC(=O)NCCC(C)(C)C)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1Nc2ccc3c(c2F)C(=O)N(C=N3)C)NC(=O)NCCC(C)(C)C)F

227344

數據於2024-11-13公開中

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