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Summary Geometry Related PDB entries

EUT

Summary

Name:	(8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
Formula:	C18 H17 F5 N4 O2
Formal charge:	0
Formula weight:	416.345 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-9-(3,5-difluorophenyl)-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
OpenEye OEToolkits	1.7.6	(8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(cc(F)c1)N4C3=NC(N2CCOCC2)=CC(=O)N3CCC4C(F)(F)F
InChI	InChI	1.03	InChI=1S/C18H17F5N4O2/c19-11-7-12(20)9-13(8-11)27-14(18(21,22)23)1-2-26-16(28)10-15(24-17(26)27)25-3-5-29-6-4-25/h7-10,14H,1-6H2/t14-/m0/s1
InChIKey	InChI	1.03	XTBZCKNQFVGNFT-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(F)cc(c1)N2[C@@H](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F)(F)F
SMILES	CACTVS	3.385	Fc1cc(F)cc(c1)N2[CH](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c(cc(cc1F)F)N2[C@@H](CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1c(cc(cc1F)F)N2C(CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F

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건을2024-07-10부터공개중

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