Chemical Components in the PDB

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2PQ : Summary

Code

2PQ

One-letter code

X

Molecule name

2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid
OpenEye OEToolkits 1.5.0 2-methyl-2-[[1-[3-[4-(4-phenylphenyl)carbonyl-2-propyl-phenoxy]propyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]propanoic acid

Formula

C38 H41 N O5

Formal charge

0

Molecular weight

591.736 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(Oc1cccc2c1CCCN2CCCOc5ccc(C(=O)c4ccc(c3ccccc3)cc4)cc5CCC)(C)C
SMILES CACTVS 3.341 CCCc1cc(ccc1OCCCN2CCCc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc4)c5ccccc5
SMILES OpenEye OEToolkits 1.5.0 CCCc1cc(ccc1OCCCN2CCCc3c2cccc3OC(C)(C)C(=O)O)C(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES CACTVS 3.341 CCCc1cc(ccc1OCCCN2CCCc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCc1cc(ccc1OCCCN2CCCc3c2cccc3OC(C)(C)C(=O)O)C(=O)c4ccc(cc4)c5ccccc5

IUPAC InChI

InChI=1S/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42)

IUPAC InChI key

JWJGBYOYIUOQEB-UHFFFAOYSA-N
2PQ

wwPDB Information

Atom count

85 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned