Chemical Components in the PDB

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0VK : Summary

Code

0VK

One-letter code

X

Molecule name

3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
OpenEye OEToolkits 1.7.6 3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methyl-phenyl]-3-propyl-phenyl]pentan-3-ol

Formula

C30 H38 O4

Formal charge

0

Molecular weight

462.62 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1cc(c(cc1)C)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO
SMILES CACTVS 3.370 CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
SMILES OpenEye OEToolkits 1.7.6 CCCc1cc(ccc1c2cc(ccc2C)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O
Canonical SMILES CACTVS 3.370 CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCc1cc(ccc1c2cc(ccc2C)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O

IUPAC InChI

InChI=1S/C30H38O4/c1-5-8-23-16-26(30(33,6-2)7-3)12-14-28(23)29-17-27(13-9-21(29)4)34-20-22-10-11-24(18-31)25(15-22)19-32/h9-17,31-33H,5-8,18-20H2,1-4H3

IUPAC InChI key

RQEWKYJOEHTLIM-UHFFFAOYSA-N
0VK

wwPDB Information

Atom count

72 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-12

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned