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Summary Geometry Related PDB entries

9S6

Summary

Name:	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
Formula weight:	456.619 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	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+
InChIKey	InChI	1.03	MVDJTCFLEZIJEJ-QVIHXGFCSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3cccc(O)c3)=C(/CCCO)c4ccccc4
SMILES	CACTVS	3.385	CC(C)N1CCN(CC1)c2ccc(cc2)C(c3cccc(O)c3)=C(CCCO)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)N1CCN(CC1)c2ccc(cc2)/C(=C(/CCCO)\c3ccccc3)/c4cccc(c4)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4cccc(c4)O

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