Chemical Components in the PDB

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QXS : Summary

Code

QXS

One-letter code

X

Molecule name

(1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
OpenEye OEToolkits 2.0.7 (1~{S},2~{R})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol

Formula

C12 H16 N4 O

Formal charge

0

Molecular weight

232.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1CCCCC1Nc1ncnc2[NH]ccc21
SMILES CACTVS 3.385 O[CH]1CCCC[CH]1Nc2ncnc3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)NC3CCCCC3O
Canonical SMILES CACTVS 3.385 O[C@H]1CCCC[C@H]1Nc2ncnc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N[C@@H]3CCCC[C@@H]3O

IUPAC InChI

InChI=1S/C12H16N4O/c17-10-4-2-1-3-9(10)16-12-8-5-6-13-11(8)14-7-15-12/h5-7,9-10,17H,1-4H2,(H2,13,14,15,16)/t9-,10+/m1/s1

IUPAC InChI key

FIVRTGMLMASIKD-ZJUUUORDSA-N
QXS

wwPDB Information

Atom count

33 (17 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