RCSB PDB - DKS Ligand Summary Page

DKS

2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

Created: 2017-10-30
Last modified:  2018-03-28

Find related ligands:

Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count56
Aromatic Bond Count16
2D diagram of DKS

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Chemical Component Summary

Name2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[(~{S})-2-[4,4-bis(fluoranyl)piperidin-1-yl]ethoxy-(2-chlorophenyl)methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid
FormulaC22 H22 Cl F2 N3 O3
Molecular Weight449.878
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c4ccc(Cl)c(C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCC(F)(CC3)F)c4
SMILESCACTVS3.385OC(=O)c1ccnc2cc([nH]c12)[CH](OCCN3CCC(F)(F)CC3)c4ccccc4Cl
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCC(CC4)(F)F)Cl
Canonical SMILESCACTVS3.385 OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN3CCC(F)(F)CC3)c4ccccc4Cl
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCC(CC4)(F)F)Cl
InChIInChI1.03 InChI=1S/C22H22ClF2N3O3/c23-16-4-2-1-3-14(16)20(31-12-11-28-9-6-22(24,25)7-10-28)18-13-17-19(27-18)15(21(29)30)5-8-26-17/h1-5,8,13,20,27H,6-7,9-12H2,(H,29,30)/t20-/m0/s1
InChIKeyInChI1.03 QCUMGQXPGZQHID-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 132472259