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90C : Summary

Code

90C

One-letter code

X

Molecule name

4-[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 4-[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(c3ccc(O)cc3)=C(CCCO)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4ccc(cc4)O
Canonical SMILES CACTVS 3.385 CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3ccc(O)cc3)=C(/CCCO)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4ccc(cc4)O

IUPAC InChI

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

IUPAC InChI key

RUUIHSHMHGOGMZ-QVIHXGFCSA-N
90C

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

2017-11-16

Last modified at

2018-12-21

Status

Released

Obsoleted

Not Assigned