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Summary Geometry Related PDB entries

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Summary

Name:	(3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
Formula:	C23 H26 N4 O2 S
Formal charge:	0
Formula weight:	422.543 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
OpenEye OEToolkits	2.0.7	azanylidene-methyl-[1-[6-[(3~{R})-3-methylmorpholin-4-yl]-2-naphthalen-1-yl-pyrimidin-4-yl]cyclopropyl]-oxidanylidene-$l^{6}-sulfane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C5(N(c4cc(C1(CC1)S(C)(=N)=O)nc(c3cccc2c3cccc2)n4)CCOC5)C
InChI	InChI	1.03	InChI=1S/C23H26N4O2S/c1-16-15-29-13-12-27(16)21-14-20(23(10-11-23)30(2,24)28)25-22(26-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,14,16,24H,10-13,15H2,1-2H3/t16-,30-/m1/s1
InChIKey	InChI	1.03	GOXNOBRASUTVOC-XHDOVSQSSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4ccccc34)C5(CC5)[S@](C)(=N)=O
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(nc(n2)c3cccc4ccccc34)C5(CC5)[S](C)(=N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3cccc4)C5(CC5)[S@](=N)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(nc(n2)c3cccc4c3cccc4)C5(CC5)S(=N)(=O)C

222415

數據於2024-07-10公開中

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