Chemical Components in the PDB

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7Y9 : Summary

Code

7Y9

One-letter code

X

Molecule name

4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

Formula

C30 H30 N2 O3

Formal charge

0

Molecular weight

466.571 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)(c1ccc(cc1)O)c2ccc(cc2)OCc3cccc(c3)COc4ccc(cc4)C(=N)N
Canonical SMILES CACTVS 3.385 CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\c1ccc(cc1)OCc2cccc(c2)COc3ccc(cc3)C(C)(C)c4ccc(cc4)O)/N

IUPAC InChI

InChI=1S/C30H30N2O3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(31)32/h3-18,33H,19-20H2,1-2H3,(H3,31,32)

IUPAC InChI key

MBLJFKQACMILLC-UHFFFAOYSA-N
7Y9

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-09

Last modified at

2017-12-29

Status

Released

Obsoleted

Not Assigned