Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5D1 : Summary

Code

5D1

One-letter code

X

Molecule name

N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
OpenEye OEToolkits 1.9.2 4-(1-methyl-2-oxidanylidene-quinolin-4-yl)oxy-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanamide

Formula

C28 H35 N3 O3

Formal charge

0

Molecular weight

461.596 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(ccc1)CN2CCC(CC2)CNC(=O)CCCOC=4c3ccccc3N(C(C=4)=O)C
SMILES CACTVS 3.385 CN1C(=O)C=C(OCCCC(=O)NCC2CCN(CC2)Cc3cccc(C)c3)c4ccccc14
SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)CN2CCC(CC2)CNC(=O)CCCOC3=CC(=O)N(c4c3cccc4)C
Canonical SMILES CACTVS 3.385 CN1C(=O)C=C(OCCCC(=O)NCC2CCN(CC2)Cc3cccc(C)c3)c4ccccc14
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1)CN2CCC(CC2)CNC(=O)CCCOC3=CC(=O)N(c4c3cccc4)C

IUPAC InChI

InChI=1S/C28H35N3O3/c1-21-7-5-8-23(17-21)20-31-14-12-22(13-15-31)19-29-27(32)11-6-16-34-26-18-28(33)30(2)25-10-4-3-9-24(25)26/h3-5,7-10,17-18,22H,6,11-16,19-20H2,1-2H3,(H,29,32)

IUPAC InChI key

JQQBVLREHSIINH-UHFFFAOYSA-N
5D1

wwPDB Information

Atom count

69 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-07

Last modified at

2016-05-27

Status

Released

Obsoleted

Not Assigned