Chemical Components in the PDB

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VZE : Summary

Code

VZE

One-letter code

X

Molecule name

5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol

Formula

C34 H39 N O4

Formal charge

0

Molecular weight

525.678 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(Oc4ccccc4)c(O)c3
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCN(Cc1ccc(cc1)Oc2ccccc2O)Cc3ccc(c(c3)O)Oc4ccccc4
Canonical SMILES CACTVS 3.385 CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(Oc4ccccc4)c(O)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCN(Cc1ccc(cc1)Oc2ccccc2O)Cc3ccc(c(c3)O)Oc4ccccc4

IUPAC InChI

InChI=1S/C34H39NO4/c1-2-3-4-5-6-12-23-35(25-27-17-20-30(21-18-27)39-33-16-11-10-15-31(33)36)26-28-19-22-34(32(37)24-28)38-29-13-8-7-9-14-29/h7-11,13-22,24,36-37H,2-6,12,23,25-26H2,1H3

IUPAC InChI key

LSXDYGAOQCUIBL-UHFFFAOYSA-N
VZE

wwPDB Information

Atom count

78 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-21

Last modified at

2024-01-19

Status

Released

Obsoleted

Not Assigned