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Summary Geometry Related PDB entries

1FX

Summary

Name:	(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
Formula:	C20 H21 F N4 O3 S
Formal charge:	0
Formula weight:	416.469 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
OpenEye OEToolkits	1.7.6	(2S)-3-cyclohexyl-2-[6-fluoranyl-2,4-bis(oxidanylidene)-1H-quinazolin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1nccs1)C(N3C(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4
InChI	InChI	1.03	InChI=1S/C20H21FN4O3S/c21-13-6-7-15-14(11-13)18(27)25(20(28)23-15)16(10-12-4-2-1-3-5-12)17(26)24-19-22-8-9-29-19/h6-9,11-12,16H,1-5,10H2,(H,23,28)(H,22,24,26)/t16-/m0/s1
InChIKey	InChI	1.03	FWNYYSSFAUKKJU-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.370	Fc1ccc2NC(=O)N([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
SMILES	CACTVS	3.370	Fc1ccc2NC(=O)N([CH](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1F)C(=O)N(C(=O)N2)[C@@H](CC3CCCCC3)C(=O)Nc4nccs4
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1F)C(=O)N(C(=O)N2)C(CC3CCCCC3)C(=O)Nc4nccs4

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