Chemical Components in the PDB

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S9I : Summary

Code

S9I

One-letter code

X

Molecule name

2-methyl-6-{[(1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy}-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-6-{[(1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy}-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 2-methyl-6-[[(1~{S},2~{S})-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy]-~{N}-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine

Formula

C19 H22 N6 O S

Formal charge

0

Molecular weight

382.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ccc(nc1)C1CC1COc1cc(nc(C)n1)NCc1nnc(C)s1
SMILES CACTVS 3.385 Cc1ccc(nc1)[CH]2C[CH]2COc3cc(NCc4sc(C)nn4)nc(C)n3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(nc1)C2CC2COc3cc(nc(n3)C)NCc4nnc(s4)C
Canonical SMILES CACTVS 3.385 Cc1ccc(nc1)[C@H]2C[C@@H]2COc3cc(NCc4sc(C)nn4)nc(C)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(nc1)[C@H]2C[C@@H]2COc3cc(nc(n3)C)NCc4nnc(s4)C

IUPAC InChI

InChI=1S/C19H22N6OS/c1-11-4-5-16(20-8-11)15-6-14(15)10-26-18-7-17(22-12(2)23-18)21-9-19-25-24-13(3)27-19/h4-5,7-8,14-15H,6,9-10H2,1-3H3,(H,21,22,23)/t14-,15+/m1/s1

IUPAC InChI key

WQKPZDLZRFTMTI-CABCVRRESA-N
S9I

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-29

Last modified at

2023-02-03

Status

Released

Obsoleted

Not Assigned