Chemical Components in the PDB

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DRD : Summary

Code

DRD

One-letter code

X

Molecule name

2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID

Synonyms

2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-methyl-2-{[1-(3-{[6-(phenylcarbonyl)-1-propylnaphthalen-2-yl]oxy}propyl)-1H-indol-4-yl]oxy}propanoic acid
OpenEye OEToolkits 1.5.0 2-methyl-2-[1-[3-[6-(phenylcarbonyl)-1-propyl-naphthalen-2-yl]oxypropyl]indol-4-yl]oxy-propanoic acid

Formula

C35 H35 N O5

Formal charge

0

Molecular weight

549.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(Oc1cccc2c1ccn2CCCOc5ccc4cc(C(=O)c3ccccc3)ccc4c5CCC)(C)C
SMILES CACTVS 3.341 CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5
SMILES OpenEye OEToolkits 1.5.0 CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)c5ccccc5
Canonical SMILES CACTVS 3.341 CCCc1c(OCCCn2ccc3c(OC(C)(C)C(O)=O)cccc23)ccc4cc(ccc14)C(=O)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCc1c2ccc(cc2ccc1OCCCn3ccc4c3cccc4OC(C)(C)C(=O)O)C(=O)c5ccccc5

IUPAC InChI

InChI=1S/C35H35NO5/c1-4-10-28-27-17-15-26(33(37)24-11-6-5-7-12-24)23-25(27)16-18-31(28)40-22-9-20-36-21-19-29-30(36)13-8-14-32(29)41-35(2,3)34(38)39/h5-8,11-19,21,23H,4,9-10,20,22H2,1-3H3,(H,38,39)

IUPAC InChI key

PTLLEIWUBIYUFA-UHFFFAOYSA-N
DRD

wwPDB Information

Atom count

76 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned