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Summary Geometry Related PDB entries

AWF

Summary

Name:	2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
Formula:	C22 H23 F N6 O2 S
Formal charge:	0
Formula weight:	454.52 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[5-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol
OpenEye OEToolkits	1.9.2	2-[5-[6-azanyl-5-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]pyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc2cc(c(n1nccn1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)C)cnc4N)C
InChI	InChI	1.03	InChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1
InChIKey	InChI	1.03	ZRJMPUZTCOUGJH-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)ccc3n4nccn4
SMILES	CACTVS	3.385	C[CH](Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)ccc3n4nccn4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4nccn4)F
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F

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건을2024-07-10부터공개중

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