Chemical Components in the PDB

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P5G : Summary

Code

P5G

One-letter code

X

Molecule name

4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)
OpenEye OEToolkits 2.0.7 2-methoxy-4-[[(3~{R},4~{R})-4-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-3-yl]methyl]phenol

Formula

C20 H24 O5

Formal charge

0

Molecular weight

344.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(O)c(c1)OC)CC2COCC2Cc3cc(c(cc3)O)OC
SMILES CACTVS 3.385 COc1cc(C[CH]2COC[CH]2Cc3ccc(O)c(OC)c3)ccc1O
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)CC2COCC2Cc3ccc(c(c3)OC)O
Canonical SMILES CACTVS 3.385 COc1cc(C[C@H]2COC[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)C[C@H]2COC[C@@H]2Cc3ccc(c(c3)OC)O

IUPAC InChI

InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

IUPAC InChI key

ROGUIJKVZZROIQ-HOTGVXAUSA-N
P5G

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-31

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned