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- ChemComp-PZ1: (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: PZ1
NameName: (6R)-6-({[1-(3-hydroxypropyl)-1,7-dihydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one

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Chemical information

Composition
Formula: C34H41N3O6 / Number of atoms: 84 / Formula weight: 587.706 / Formal charge: 0
Others

2bks

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PZ1 / Model coordinates PDB-ID: 2FS4,2BKS
History
Create componentFeb 18, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COC4=C[C@H]5N(CCCO)C=CC=C5C=C4
OpenEye OEToolkits 1.5.0COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COC4=CC5C(=CC=CN5CCCO)C=C4

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03BSWXEYZBVSQHOV-UYEDPJPISA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-2bks:
crystal structure of Renin-PF00074777 complex

PDB-2fs4:
Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring

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