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Summary Geometry Related PDB entries

YD9

Summary

Name:	(7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C20 H16 F2 N6 O3
Formal charge:	0
Formula weight:	426.376 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits	2.0.7	(7~{S})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-5-(1,2-oxazol-5-ylmethyl)-8-prop-2-ynyl-7~{H}-pteridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(cc(F)c1O)Nc1ncc2N(Cc3ccno3)C(=O)C(C)N(CC#C)c2n1
InChI	InChI	1.06	InChI=1S/C20H16F2N6O3/c1-3-6-27-11(2)19(30)28(10-13-4-5-24-31-13)16-9-23-20(26-18(16)27)25-12-7-14(21)17(29)15(22)8-12/h1,4-5,7-9,11,29H,6,10H2,2H3,(H,23,25,26)/t11-/m0/s1
InChIKey	InChI	1.06	DFEBWFCZSQPYKA-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc4oncc4)C1=O
SMILES	CACTVS	3.385	C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc4oncc4)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)Cc4ccno4
SMILES	OpenEye OEToolkits	2.0.7	CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)Cc4ccno4

225681

數據於2024-10-02公開中

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