Chemical Components in the PDB

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8HR : Summary

Code

8HR

One-letter code

X

Molecule name

propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate

Formula

C24 H24 Cl N3 O3

Formal charge

0

Molecular weight

437.919 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(c2)nc(cc3Cl)c4ccccc4
Canonical SMILES CACTVS 3.385 CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(c2)nc(cc3Cl)c4ccccc4

IUPAC InChI

InChI=1S/C24H24ClN3O3/c1-2-14-31-24(30)28-12-10-27(11-13-28)23(29)18-8-9-19-20(25)16-21(26-22(19)15-18)17-6-4-3-5-7-17/h3-9,15-16H,2,10-14H2,1H3

IUPAC InChI key

KSURKAFQFJOCBC-UHFFFAOYSA-N
8HR

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-11

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned