Chemical Components in the PDB

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75T : Summary

Code

75T

One-letter code

X

Molecule name

2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-3-({[3'-(piperidin-4-yl)[1,1'-biphenyl]-4-yl]oxy}methyl)pyridine
OpenEye OEToolkits 2.0.5 2-methyl-3-[[4-(3-piperidin-4-ylphenyl)phenoxy]methyl]pyridine

Formula

C24 H26 N2 O

Formal charge

0

Molecular weight

358.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CNCCC1c2cc(ccc2)c3ccc(cc3)OCc4c(nccc4)C
SMILES CACTVS 3.385 Cc1ncccc1COc2ccc(cc2)c3cccc(c3)C4CCNCC4
SMILES OpenEye OEToolkits 2.0.5 Cc1c(cccn1)COc2ccc(cc2)c3cccc(c3)C4CCNCC4
Canonical SMILES CACTVS 3.385 Cc1ncccc1COc2ccc(cc2)c3cccc(c3)C4CCNCC4
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(cccn1)COc2ccc(cc2)c3cccc(c3)C4CCNCC4

IUPAC InChI

InChI=1S/C24H26N2O/c1-18-23(6-3-13-26-18)17-27-24-9-7-19(8-10-24)21-4-2-5-22(16-21)20-11-14-25-15-12-20/h2-10,13,16,20,25H,11-12,14-15,17H2,1H3

IUPAC InChI key

ABQOLQKFNLZDIM-UHFFFAOYSA-N
75T

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-02

Last modified at

2017-09-08

Status

Released

Obsoleted

Not Assigned