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Summary Geometry Related PDB entries

VK1

Summary

Name:	1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide
Formula:	C13 H21 N5 O2 S2
Formal charge:	0
Formula weight:	343.468 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide
OpenEye OEToolkits	2.0.7	(3~{R})-4-[6-[1-(azanylsulfonimidoyl)cyclopropyl]-2-methylsulfanyl-pyrimidin-4-yl]-3-methyl-morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(N(CCOC1)c3cc(C2(CC2)S(N)(=N)=O)nc(n3)SC)C
InChI	InChI	1.03	InChI=1S/C13H21N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9H,3-6,8H2,1-2H3,(H3,14,15,19)/t9-/m1/s1
InChIKey	InChI	1.03	XGFQEZBAAOLAMH-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1nc(cc(n1)C2(CC2)[S@](N)(=N)=O)N3CCOC[C@H]3C
SMILES	CACTVS	3.385	CSc1nc(cc(n1)C2(CC2)[S](N)(=N)=O)N3CCOC[CH]3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)SC)C3(CC3)S(=N)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(nc(n2)SC)C3(CC3)S(=N)(=O)N

221371

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