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Summary Geometry Related PDB entries

1QG

Summary

Name:	(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine
Formula:	C19 H19 F N4 O
Formal charge:	0
Formula weight:	338.379 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine
OpenEye OEToolkits	1.7.6	(3S)-3-[4-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]pyridin-2-yl]morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)c2nn(cc2c3cc(ncc3)C4NCCOC4)C
InChI	InChI	1.03	InChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/t18-/m1/s1
InChIKey	InChI	1.03	ZVSNVLKUNCNJEG-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.370	Cn1cc(c2ccnc(c2)[C@H]3COCCN3)c(n1)c4ccc(F)cc4
SMILES	CACTVS	3.370	Cn1cc(c2ccnc(c2)[CH]3COCCN3)c(n1)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc(c3)[C@H]4COCCN4
SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc(c3)C4COCCN4

222415

건을2024-07-10부터공개중

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