Chemical Components in the PDB

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YR3 : Summary

Code

YR3

One-letter code

X

Molecule name

(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol

Synonyms

(2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-diol

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
OpenEye OEToolkits 1.5.0 (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]propane-1,2-diol

Formula

C28 H42 O5

Formal charge

0

Molecular weight

458.63 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)CC(O)CO
SMILES CACTVS 3.341 CCC(CC)(c1ccc(OC[CH](O)CO)c(C)c1)c2ccc(OC[CH](O)C(C)(C)C)c(C)c2
SMILES OpenEye OEToolkits 1.5.0 CCC(CC)(c1ccc(c(c1)C)OCC(CO)O)c2ccc(c(c2)C)OCC(C(C)(C)C)O
Canonical SMILES CACTVS 3.341 CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(CC)(c1ccc(c(c1)C)OC[C@H](CO)O)c2ccc(c(c2)C)OC[C@@H](C(C)(C)C)O

IUPAC InChI

InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1

IUPAC InChI key

AIKLCYAFOOBGEV-OZXSUGGESA-N
YR3

wwPDB Information

Atom count

75 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-17

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned