Chemical Components in the PDB

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VK1 : Summary

Code

VK1

One-letter code

X

Molecule name

1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide

Systematic names

ProgramVersionName
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

Formula

C13 H21 N5 O2 S2

Formal charge

0

Molecular weight

343.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(N(CCOC1)c3cc(C2(CC2)S(N)(=N)=O)nc(n3)SC)C
SMILES CACTVS 3.385 CSc1nc(cc(n1)C2(CC2)[S](N)(=N)=O)N3CCOC[CH]3C
SMILES OpenEye OEToolkits 2.0.7 CC1COCCN1c2cc(nc(n2)SC)C3(CC3)S(=N)(=O)N
Canonical SMILES CACTVS 3.385 CSc1nc(cc(n1)C2(CC2)[S@](N)(=N)=O)N3CCOC[C@H]3C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1COCCN1c2cc(nc(n2)SC)C3(CC3)S(=N)(=O)N

IUPAC InChI

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

IUPAC InChI key

XGFQEZBAAOLAMH-SECBINFHSA-N
VK1

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-18

Last modified at

2021-08-20

Status

Released

Obsoleted

Not Assigned