Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

734 : Summary

Code

734

One-letter code

X

Molecule name

5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]quinolin-8-ol
OpenEye OEToolkits 1.7.0 5-chloro-7-[(R)-furan-2-yl-(pyridin-2-ylamino)methyl]quinolin-8-ol

Formula

C19 H14 Cl N3 O2

Formal charge

0

Molecular weight

351.786 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(O)c2ncccc12)C(Nc3ncccc3)c4occc4
SMILES CACTVS 3.370 Oc1c(cc(Cl)c2cccnc12)[CH](Nc3ccccn3)c4occc4
SMILES OpenEye OEToolkits 1.7.0 c1ccnc(c1)NC(c2ccco2)c3cc(c4cccnc4c3O)Cl
Canonical SMILES CACTVS 3.370 Oc1c(cc(Cl)c2cccnc12)[C@@H](Nc3ccccn3)c4occc4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccnc(c1)N[C@@H](c2ccco2)c3cc(c4cccnc4c3O)Cl

IUPAC InChI

InChI=1S/C19H14ClN3O2/c20-14-11-13(19(24)18-12(14)5-3-9-22-18)17(15-6-4-10-25-15)23-16-7-1-2-8-21-16/h1-11,17,24H,(H,21,23)/t17-/m1/s1

IUPAC InChI key

SZEZEZHDZJZXEC-QGZVFWFLSA-N
734

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-15

Last modified at

2012-05-04

Status

Released

Obsoleted

Not Assigned