Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

I05 : Summary

Code

I05

One-letter code

X

Molecule name

(3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(3R,4R)-4-({4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]benzyl}oxy)azepan-3-yl]pyridine-4-carboxamide
OpenEye OEToolkits 1.5.0 N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxy-phenyl)carbonylphenyl]methoxy]azepan-3-yl]pyridine-4-carboxamide

Formula

C27 H28 F N3 O5

Formal charge

0

Molecular weight

493.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)COC4CCCNCC4NC(=O)c3ccncc3
SMILES CACTVS 3.341 COc1ccc(O)c(c1F)C(=O)c2ccc(CO[CH]3CCCNC[CH]3NC(=O)c4ccncc4)cc2
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(c(c1F)C(=O)c2ccc(cc2)COC3CCCNCC3NC(=O)c4ccncc4)O
Canonical SMILES CACTVS 3.341 COc1ccc(O)c(c1F)C(=O)c2ccc(CO[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(c(c1F)C(=O)c2ccc(cc2)CO[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O

IUPAC InChI

InChI=1S/C27H28FN3O5/c1-35-23-9-8-21(32)24(25(23)28)26(33)18-6-4-17(5-7-18)16-36-22-3-2-12-30-15-20(22)31-27(34)19-10-13-29-14-11-19/h4-11,13-14,20,22,30,32H,2-3,12,15-16H2,1H3,(H,31,34)/t20-,22-/m1/s1

IUPAC InChI key

PDMPNESLWSOZQA-IFMALSPDSA-N
I05

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned