Chemical Components in the PDB

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2KX : Summary

Code

2KX

One-letter code

X

Molecule name

(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate
OpenEye OEToolkits 1.7.6 [(1R,2R)-2-[5-(3-oxidanylquinolin-2-yl)pentyl]cyclopentyl] hydrogen carbonate

Formula

C20 H25 N O4

Formal charge

0

Molecular weight

343.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)OC1CCCC1CCCCCc2nc3ccccc3cc2O
SMILES CACTVS 3.385 OC(=O)O[CH]1CCC[CH]1CCCCCc2nc3ccccc3cc2O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(c(n2)CCCCCC3CCCC3OC(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)O[C@@H]1CCC[C@H]1CCCCCc2nc3ccccc3cc2O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(c(n2)CCCCC[C@@H]3CCC[C@H]3OC(=O)O)O

IUPAC InChI

InChI=1S/C20H25NO4/c22-18-13-15-8-4-5-10-16(15)21-17(18)11-3-1-2-7-14-9-6-12-19(14)25-20(23)24/h4-5,8,10,13-14,19,22H,1-3,6-7,9,11-12H2,(H,23,24)/t14-,19-/m1/s1

IUPAC InChI key

AQEOOTCHYSSJGU-AUUYWEPGSA-N

Is part of

4P2
2KX

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-22

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned