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Summary Geometry Related PDB entries

JXM

Summary

Name:	(8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
Formula:	C20 H23 F3 N4 O3
Formal charge:	0
Formula weight:	424.417 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-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)-2-morpholin-4-yl-9-[(2R)-2-oxidanyl-2-phenyl-ethyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CC(O)c4ccccc4
InChI	InChI	1.03	InChI=1S/C20H23F3N4O3/c21-20(22,23)16-6-7-26-18(29)12-17(25-8-10-30-11-9-25)24-19(26)27(16)13-15(28)14-4-2-1-3-5-14/h1-5,12,15-16,28H,6-11,13H2/t15-,16-/m0/s1
InChIKey	InChI	1.03	PZFUMOISBVVUGC-HOTGVXAUSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H](CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4
SMILES	CACTVS	3.385	O[CH](CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)[C@H](CN2[C@@H](CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(CN2C(CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O

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PDB entries from 2024-07-17

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