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Summary Geometry Related PDB entries

F9J

Summary

Name:	5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5-METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE
Formula:	C18 H20 F2 N8 O2
Formal charge:	0
Formula weight:	418.401 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-2-amine
OpenEye OEToolkits	1.9.2	5-fluoranyl-4-[(1S)-1-(5-fluoranylpyrimidin-2-yl)ethoxy]-N-(3-methyl-1H-pyrazol-5-yl)-6-morpholin-4-yl-pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cnc(nc1)C(Oc3nc(nc(N2CCOCC2)c3F)Nc4cc(nn4)C)C
InChI	InChI	1.03	InChI=1S/C18H20F2N8O2/c1-10-7-13(27-26-10)23-18-24-16(28-3-5-29-6-4-28)14(20)17(25-18)30-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
InChIKey	InChI	1.03	NFYAORHLODKCQX-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Oc1nc(Nc2[nH]nc(C)c2)nc(N3CCOCC3)c1F)c4ncc(F)cn4
SMILES	CACTVS	3.385	C[CH](Oc1nc(Nc2[nH]nc(C)c2)nc(N3CCOCC3)c1F)c4ncc(F)cn4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc([nH]n1)Nc2nc(c(c(n2)O[C@@H](C)c3ncc(cn3)F)F)N4CCOCC4
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc([nH]n1)Nc2nc(c(c(n2)OC(C)c3ncc(cn3)F)F)N4CCOCC4

222415

PDB entries from 2024-07-10

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