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Summary Geometry Related PDB entries

8WM

Summary

Name:	(2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
Formula:	C21 H23 F N4 O4 S2
Formal charge:	0
Formula weight:	478.56 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
OpenEye OEToolkits	2.0.6	(2~{S})-2-(4-cyclopropylsulfonylindazol-1-yl)-~{N}-(5-fluoranyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(sc(F)cn1)NC(=O)C(CC2CCOCC2)n3c4c(cn3)c(ccc4)S(=O)(=O)C5CC5
InChI	InChI	1.03	InChI=1S/C21H23FN4O4S2/c22-19-12-23-21(31-19)25-20(27)17(10-13-6-8-30-9-7-13)26-16-2-1-3-18(15(16)11-24-26)32(28,29)14-4-5-14/h1-3,11-14,17H,4-10H2,(H,23,25,27)/t17-/m0/s1
InChIKey	InChI	1.03	VFUKAAVEACENGY-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1sc(NC(=O)[C@H](CC2CCOCC2)n3ncc4c3cccc4[S](=O)(=O)C5CC5)nc1
SMILES	CACTVS	3.385	Fc1sc(NC(=O)[CH](CC2CCOCC2)n3ncc4c3cccc4[S](=O)(=O)C5CC5)nc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(cnn2[C@@H](CC3CCOCC3)C(=O)Nc4ncc(s4)F)c(c1)S(=O)(=O)C5CC5
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cnn2C(CC3CCOCC3)C(=O)Nc4ncc(s4)F)c(c1)S(=O)(=O)C5CC5

221716

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