Chemical Components in the PDB

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6QZ : Summary

Code

6QZ

One-letter code

X

Molecule name

(3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one

Formula

C25 H36 N6 O2

Formal charge

0

Molecular weight

452.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1[CH]2CCN(C[CH]2CC1=O)[CH]3CC[CH](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
SMILES OpenEye OEToolkits 2.0.5 CN1C2CCN(CC2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6
Canonical SMILES CACTVS 3.385 CN1[C@H]2CCN(C[C@H]2CC1=O)[C@H]3CC[C@@H](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
Canonical SMILES OpenEye OEToolkits 2.0.5 CN1[C@H]2CCN(C[C@H]2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6

IUPAC InChI

InChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18-,19-,21+/m1/s1

IUPAC InChI key

MLNKSPKBBXWPSG-XCJLJZCSSA-N
6QZ

wwPDB Information

Atom count

69 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-26

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned