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Summary Geometry Related PDB entries

FMK

Summary

Name:	6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C18 H16 F2 N8 O2
Formal charge:	0
Formula weight:	414.369 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC(Cn3ncnn3)C)C)c(F)c4
SMILES_CANONICAL	CACTVS	3.341	C[C@@H](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2
SMILES	CACTVS	3.341	C[CH](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H](Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C
SMILES	OpenEye OEToolkits	1.5.0	CC(Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C
InChI	InChI	1.03	InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m0/s1
InChIKey	InChI	1.03	WIGNNIARPGHXFO-JTQLQIEISA-N

222415

PDB entries from 2024-07-10

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