Chemical Components in the PDB

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30Z : Summary

Code

30Z

One-letter code

X

Molecule name

4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-[(2S,3S)-2,3-dimethylbutane-1,4-diyl]dibenzene-1,2-diol
OpenEye OEToolkits 1.9.2 4-[(2S,3S)-4-[3,4-bis(oxidanyl)phenyl]-2,3-dimethyl-butyl]benzene-1,2-diol

Formula

C18 H22 O4

Formal charge

0

Molecular weight

302.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1O)CC(C)C(C)Cc2ccc(O)c(O)c2
SMILES CACTVS 3.385 C[CH](Cc1ccc(O)c(O)c1)[CH](C)Cc2ccc(O)c(O)c2
SMILES OpenEye OEToolkits 1.9.2 CC(Cc1ccc(c(c1)O)O)C(C)Cc2ccc(c(c2)O)O
Canonical SMILES CACTVS 3.385 C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](Cc1ccc(c(c1)O)O)[C@@H](C)Cc2ccc(c(c2)O)O

IUPAC InChI

InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1

IUPAC InChI key

HCZKYJDFEPMADG-RYUDHWBXSA-N
30Z

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-10

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned