Chemical Components in the PDB

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484 : Summary

Code

484

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C31 H40 O3

Formal charge

0

Molecular weight

460.648 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCc1cc(ccc1CO)CCc3ccc(c(c2ccc(cc2CCC)C(O)(CC)CC)c3)C
SMILES CACTVS 3.370 CCCc1cc(ccc1c2cc(CCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
SMILES OpenEye OEToolkits 1.7.6 CCCc1cc(ccc1c2cc(ccc2C)CCc3ccc(c(c3)CO)CO)C(CC)(CC)O
Canonical SMILES CACTVS 3.370 CCCc1cc(ccc1c2cc(CCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCc1cc(ccc1c2cc(ccc2C)CCc3ccc(c(c3)CO)CO)C(CC)(CC)O

IUPAC InChI

InChI=1S/C31H40O3/c1-5-8-25-19-28(31(34,6-2)7-3)15-16-29(25)30-18-24(10-9-22(30)4)12-11-23-13-14-26(20-32)27(17-23)21-33/h9-10,13-19,32-34H,5-8,11-12,20-21H2,1-4H3

IUPAC InChI key

ONKMRBXENJVARV-UHFFFAOYSA-N
484

wwPDB Information

Atom count

74 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-13

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned