Chemical Components in the PDB

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IOG : Summary

Code

IOG

One-letter code

X

Molecule name

N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL-6-(2-PIPERIDIN-1-YLETHOXY)-1H-INDOL-3-YL]ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]acetamide
OpenEye OEToolkits 1.5.0 N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]ethanamide

Formula

C33 H39 N3 O3

Formal charge

0

Molecular weight

525.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C)CCc1ccc(O)cc1)Cc5c3ccc(OCCN2CCCCC2)cc3nc5c4ccccc4
SMILES CACTVS 3.341 C[CH](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3cc(OCCN4CCCCC4)ccc23)c5ccccc5
SMILES OpenEye OEToolkits 1.5.0 CC(CCc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[nH]c2c4ccccc4)OCCN5CCCCC5
Canonical SMILES CACTVS 3.341 C[C@H](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3cc(OCCN4CCCCC4)ccc23)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CCc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[nH]c2c4ccccc4)OCCN5CCCCC5

IUPAC InChI

InChI=1S/C33H39N3O3/c1-24(10-11-25-12-14-27(37)15-13-25)34-32(38)23-30-29-17-16-28(39-21-20-36-18-6-3-7-19-36)22-31(29)35-33(30)26-8-4-2-5-9-26/h2,4-5,8-9,12-17,22,24,35,37H,3,6-7,10-11,18-21,23H2,1H3,(H,34,38)/t24-/m1/s1

IUPAC InChI key

FACGWONUFWMXPN-XMMPIXPASA-N
IOG

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

2007-04-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned