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Summary Geometry Related PDB entries

3YR

Summary

Name:	2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide
Formula:	C19 H16 F2 N4 O2 S
Formal charge:	0
Formula weight:	402.418 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide
OpenEye OEToolkits	1.9.2	2-[2,6-bis(fluoranyl)phenyl]-N-[4-[(3S)-pyrrolidin-3-yl]oxypyridin-3-yl]-1,3-thiazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1c(c(F)ccc1)c2nc(cs2)C(=O)Nc4c(OC3CCNC3)ccnc4
InChI	InChI	1.03	InChI=1S/C19H16F2N4O2S/c20-12-2-1-3-13(21)17(12)19-25-15(10-28-19)18(26)24-14-9-23-7-5-16(14)27-11-4-6-22-8-11/h1-3,5,7,9-11,22H,4,6,8H2,(H,24,26)/t11-/m0/s1
InChIKey	InChI	1.03	DNXZIJKGPFJRAA-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(F)c1c2scc(n2)C(=O)Nc3cnccc3O[C@H]4CCNC4
SMILES	CACTVS	3.385	Fc1cccc(F)c1c2scc(n2)C(=O)Nc3cnccc3O[CH]4CCNC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1)F)c2nc(cs2)C(=O)Nc3cnccc3O[C@H]4CCNC4)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1)F)c2nc(cs2)C(=O)Nc3cnccc3OC4CCNC4)F

223532

건을2024-08-07부터공개중

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