Chemical Components in the PDB

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9S6 : Summary

Code

9S6

One-letter code

X

Molecule name

3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

Formula

C30 H36 N2 O2

Formal charge

0

Molecular weight

456.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)N1CCN(CC1)c2ccc(cc2)C(c3cccc(O)c3)=C(CCCO)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4cccc(c4)O
Canonical SMILES CACTVS 3.385 CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3cccc(O)c3)=C(/CCCO)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)N1CCN(CC1)c2ccc(cc2)/C(=C(/CCCO)\c3ccccc3)/c4cccc(c4)O

IUPAC InChI

InChI=1S/C30H36N2O2/c1-23(2)31-17-19-32(20-18-31)27-15-13-25(14-16-27)30(26-10-6-11-28(34)22-26)29(12-7-21-33)24-8-4-3-5-9-24/h3-6,8-11,13-16,22-23,33-34H,7,12,17-21H2,1-2H3/b30-29+

IUPAC InChI key

MVDJTCFLEZIJEJ-QVIHXGFCSA-N
9S6

wwPDB Information

Atom count

70 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-05

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned