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Summary Geometry Related PDB entries

EKT

Summary

Name:	2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one
Formula:	C20 H25 F2 N5 O2
Formal charge:	0
Formula weight:	405.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H25F2N5O2/c1-11(2)6-7-27-17-15(26(5)18(29)20(27,3)4)10-23-19(25-17)24-12-8-13(21)16(28)14(22)9-12/h8-11,28H,6-7H2,1-5H3,(H,23,24,25)
InChIKey	InChI	1.03	OBURZOUEBBWMPC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C
SMILES	CACTVS	3.385	CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1(C)C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1(C)C)C

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건을2024-07-17부터공개중

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