Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2YA : Summary

Code

2YA

One-letter code

X

Molecule name

4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanyl-quinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinoline 1-oxide
OpenEye OEToolkits 1.7.6 4-[(1R)-1-[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]ethoxy]-1-oxidanidyl-quinolin-1-ium

Formula

C19 H15 Cl N4 O2

Formal charge

0

Molecular weight

366.801 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][n+]4c1c(cccc1)c(OC(c3nnn(c2ccc(Cl)cc2)c3)C)cc4
SMILES CACTVS 3.385 C[CH](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.7.6 CC(c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-]

IUPAC InChI

InChI=1S/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/m1/s1

IUPAC InChI key

SVKHERCOWKMPQO-CYBMUJFWSA-N
2YA

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-11

Last modified at

2014-07-03

Status

Released

Obsoleted

Not Assigned