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Summary Geometry Related PDB entries

XGN

Summary

Name:	5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one
Formula:	C29 H34 F N3 O5
Formal charge:	0
Formula weight:	523.596 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H34FN3O5/c1-18-12-21(30)13-19(2)28(18)38-25-7-6-20(29(3,4)36)14-22(25)23-17-32(5)26(34)15-24(23)31-16-27(35)33-8-10-37-11-9-33/h6-7,12-15,17,31,36H,8-11,16H2,1-5H3
InChIKey	InChI	1.06	LOOFPBVYOVHBCL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=C(C(=CC1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
SMILES	CACTVS	3.385	CN1C=C(C(=CC1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)N4CCOCC4)C)C(C)(C)O)C)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)N4CCOCC4)C)C(C)(C)O)C)F

227344

數據於2024-11-13公開中

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