Chemical Components in the PDB

pdbe.org/chem
spacer

592 : Summary

Code

592

One-letter code

X

Molecule name

N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzyl-6-{(3-endo)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]oct-8-yl}pyridine-3-carboxamide
OpenEye OEToolkits 1.9.2 6-[(1S,5R)-3-[(3-methoxy-2-methyl-phenyl)carbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(phenylmethyl)pyridine-3-carboxamide

Formula

C29 H32 N4 O3

Formal charge

0

Molecular weight

484.589 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccccc1)c2ccc(nc2)N3C5CCC3CC(NC(=O)c4cccc(OC)c4C)C5
SMILES CACTVS 3.385 COc1cccc(C(=O)NC2C[CH]3CC[CH](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)c1C
SMILES OpenEye OEToolkits 1.9.2 Cc1c(cccc1OC)C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)NCc5ccccc5
Canonical SMILES CACTVS 3.385 COc1cccc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)c1C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(cccc1OC)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5

IUPAC InChI

InChI=1S/C29H32N4O3/c1-19-25(9-6-10-26(19)36-2)29(35)32-22-15-23-12-13-24(16-22)33(23)27-14-11-21(18-30-27)28(34)31-17-20-7-4-3-5-8-20/h3-11,14,18,22-24H,12-13,15-17H2,1-2H3,(H,31,34)(H,32,35)/t22-,23+,24-

IUPAC InChI key

JXXRMCOYDPMQEY-BKFWDETESA-N
592

wwPDB Information

Atom count

68 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned