Chemical Components in the PDB

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FYS : Summary

Code

FYS

One-letter code

X

Molecule name

4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol
OpenEye OEToolkits 2.0.6 4-[(2~{R})-1,1-bis(4-hydroxyphenyl)butan-2-yl]phenol

Formula

C22 H22 O3

Formal charge

0

Molecular weight

334.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(c1ccc(O)cc1)C(c2ccc(O)cc2)c3ccc(cc3)O
SMILES CACTVS 3.385 CC[CH](C(c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3
SMILES OpenEye OEToolkits 2.0.6 CCC(c1ccc(cc1)O)C(c2ccc(cc2)O)c3ccc(cc3)O
Canonical SMILES CACTVS 3.385 CC[C@H](C(c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@H](c1ccc(cc1)O)C(c2ccc(cc2)O)c3ccc(cc3)O

IUPAC InChI

InChI=1S/C22H22O3/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,21-25H,2H2,1H3/t21-/m0/s1

IUPAC InChI key

UXOAPYKBADUIAI-NRFANRHFSA-N
FYS

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-25

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned