Chemical Components in the PDB

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1PQ : Summary

Code

1PQ

One-letter code

X

Molecule name

(4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

Synonyms

primaquine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (4S)-N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

Formula

C15 H21 N3 O

Formal charge

0

Molecular weight

259.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 COc1cc(N[CH](C)CCCN)c2ncccc2c1
SMILES OpenEye OEToolkits 1.7.6 CC(CCCN)Nc1cc(cc2c1nccc2)OC
Canonical SMILES CACTVS 3.370 COc1cc(N[C@@H](C)CCCN)c2ncccc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](CCCN)Nc1cc(cc2c1nccc2)OC

IUPAC InChI

InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m0/s1

IUPAC InChI key

INDBQLZJXZLFIT-NSHDSACASA-N
1PQ

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-06

Last modified at

2013-03-08

Status

Released

Obsoleted

Not Assigned