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Summary Geometry Related PDB entries

FLS

Summary

Name:	6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C18 H18 F2 N4 O4 S
Formal charge:	0
Formula weight:	424.422 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits	1.5.0	6-(2,4-difluorophenoxy)-8-methyl-2-[[(2R)-1-methylsulfonylpropan-2-yl]amino]pyrido[6,5-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(C)CC(Nc1ncc3c(n1)N(C(=O)C(Oc2ccc(F)cc2F)=C3)C)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
SMILES	CACTVS	3.341	C[CH](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H](CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C
SMILES	OpenEye OEToolkits	1.5.0	CC(CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C
InChI	InChI	1.03	InChI=1S/C18H18F2N4O4S/c1-10(9-29(3,26)27)22-18-21-8-11-6-15(17(25)24(2)16(11)23-18)28-14-5-4-12(19)7-13(14)20/h4-8,10H,9H2,1-3H3,(H,21,22,23)/t10-/m1/s1
InChIKey	InChI	1.03	DVEYHFXOGUYFBU-SNVBAGLBSA-N

218853

PDB entries from 2024-04-24

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