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Summary Geometry Related PDB entries

E5M

Summary

Name:	(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
Formula:	C15 H15 F2 N5 O2
Formal charge:	0
Formula weight:	335.309 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits	2.0.6	(7~{S})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,8-trimethyl-7~{H}-pteridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c23cnc(Nc1cc(F)c(c(c1)F)O)nc2N(C(C(N3C)=O)C)C
InChI	InChI	1.03	InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20)/t7-/m0/s1
InChIKey	InChI	1.03	GSJOYFAUMSHIJL-ZETCQYMHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
SMILES	CACTVS	3.385	C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C
SMILES	OpenEye OEToolkits	2.0.6	CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C

248335

PDB entries from 2026-01-28

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