Chemical Components in the PDB

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CJQ : Summary

Code

CJQ

One-letter code

X

Molecule name

2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide

Formula

C21 H28 N4 O3 S

Formal charge

0

Molecular weight

416.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)C[CH]1CCc2sc3ncnc(O[CH]4CC[CH](CC4)N5CCOCC5)c3c12
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c3c(sc2n1)CCC3CC(=O)N)OC4CCC(CC4)N5CCOCC5
Canonical SMILES CACTVS 3.385 NC(=O)C[C@H]1CCc2sc3ncnc(O[C@@H]4CC[C@H](CC4)N5CCOCC5)c3c12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c3c(sc2n1)CC[C@@H]3CC(=O)N)OC4CCC(CC4)N5CCOCC5

IUPAC InChI

InChI=1S/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14-,15-/m1/s1

IUPAC InChI key

VZOLINZYKOLXAC-RBSFLKMASA-N
CJQ

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-28

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned