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Summary Geometry Related PDB entries

UJB

Summary

Name:	(2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one
Formula:	C19 H22 Cl F3 N4 O2 S
Formal charge:	0
Formula weight:	462.917 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-9-[(5-chlorothiophen-2-yl)methyl]-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
OpenEye OEToolkits	1.7.6	(8S)-9-[(5-chloranylthiophen-2-yl)methyl]-2-[(3R,5R)-3,5-dimethylmorpholin-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	Clc1sc(cc1)CN4C3=NC(N2C(C)COCC2C)=CC(=O)N3CCC4C(F)(F)F
InChI	InChI	1.03	InChI=1S/C19H22ClF3N4O2S/c1-11-9-29-10-12(2)27(11)16-7-17(28)25-6-5-14(19(21,22)23)26(18(25)24-16)8-13-3-4-15(20)30-13/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3/t11-,12-,14+/m1/s1
InChIKey	InChI	1.03	MMAAITOCOBQYBQ-BZPMIXESSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1COC[C@@H](C)N1C2=CC(=O)N3CC[C@H](N(Cc4sc(Cl)cc4)C3=N2)C(F)(F)F
SMILES	CACTVS	3.385	C[CH]1COC[CH](C)N1C2=CC(=O)N3CC[CH](N(Cc4sc(Cl)cc4)C3=N2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H]1COC[C@H](N1C2=CC(=O)N3CC[C@H](N(C3=N2)Cc4ccc(s4)Cl)C(F)(F)F)C
SMILES	OpenEye OEToolkits	1.7.6	CC1COCC(N1C2=CC(=O)N3CCC(N(C3=N2)Cc4ccc(s4)Cl)C(F)(F)F)C

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