Chemical Components in the PDB

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PZ1 : Summary

Code

PZ1

One-letter code

X

Molecule name

(6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R)-6-({[(8aR)-1-(3-hydroxypropyl)-1,8a-dihydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one
OpenEye OEToolkits 1.5.0 (6R)-6-[[1-(3-hydroxypropyl)-8aH-quinolin-7-yl]oxymethyl]-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperazin-2-one

Formula

C34 H41 N3 O6

Formal charge

0

Molecular weight

587.706 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5N(c2ccc(OCCCOCc1ccccc1OC)cc2)C(COC=4C=CC3=CC=CN(CCCO)C3C=4)CNC5
SMILES CACTVS 3.341 COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CNCC3=O)COC4=C[CH]5N(CCCO)C=CC=C5C=C4
SMILES OpenEye OEToolkits 1.5.0 COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)COC4=CC5C(=CC=CN5CCCO)C=C4
Canonical SMILES CACTVS 3.341 COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COC4=C[C@H]5N(CCCO)C=CC=C5C=C4
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COC4=CC5C(=CC=CN5CCCO)C=C4

IUPAC InChI

InChI=1S/C34H41N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-4,7-16,21,29,32,35,38H,5-6,17-20,22-25H2,1H3/t29-,32?/m1/s1

IUPAC InChI key

BSWXEYZBVSQHOV-UYEDPJPISA-N
PZ1

wwPDB Information

Atom count

84 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned