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Summary Geometry Related PDB entries

1FW

Summary

Name:	(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
Formula:	C20 H21 F N4 O2 S
Formal charge:	0
Formula weight:	400.47 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
OpenEye OEToolkits	1.7.6	(2S)-3-cyclohexyl-2-(6-fluoranyl-4-oxidanylidene-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=Nc2ccc(F)cc2C3=O)CC4CCCCC4
InChI	InChI	1.03	InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1
InChIKey	InChI	1.03	HETBALZVBPDEQB-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.370	Fc1ccc2N=CN([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
SMILES	CACTVS	3.370	Fc1ccc2N=CN([CH](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1F)C(=O)N(C=N2)[C@@H](CC3CCCCC3)C(=O)Nc4nccs4
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1F)C(=O)N(C=N2)C(CC3CCCCC3)C(=O)Nc4nccs4

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