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QKC : Summary

Code

QKC

One-letter code

X

Molecule name

7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole

Systematic names

ProgramVersionName
ACDLabs 12.01 7-fluoro-4-[(3R)-3-(methanesulfonyl)piperidin-1-yl]-9H-pyrimido[4,5-b]indole
OpenEye OEToolkits 2.0.7 7-fluoranyl-4-[(3~{R})-3-methylsulfonylpiperidin-1-yl]-9~{H}-pyrimido[4,5-b]indole

Formula

C16 H17 F N4 O2 S

Formal charge

0

Molecular weight

348.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=O)(=O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12
SMILES CACTVS 3.385 C[S](=O)(=O)[CH]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)C1CCCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)[C@@H]1CCCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F

IUPAC InChI

InChI=1S/C16H17FN4O2S/c1-24(22,23)11-3-2-6-21(8-11)16-14-12-5-4-10(17)7-13(12)20-15(14)18-9-19-16/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,18,19,20)/t11-/m1/s1

IUPAC InChI key

VROCEIAKWXKTQX-LLVKDONJSA-N
QKC

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned