Chemical Components in the PDB

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R36 : Summary

Code

R36

One-letter code

X

Molecule name

4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-amino-N-[(1S,3S,4S)-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-1-(2-methylpropyl)-5-phenylpentyl]benzamide
OpenEye OEToolkits 1.5.0 3-amino-N-[(4S,6S,7S)-7-[2-(2,6-dimethylphenoxy)ethanoylamino]-6-hydroxy-2-methyl-8-phenyl-octan-4-yl]benzamide

Formula

C32 H41 N3 O4

Formal charge

0

Molecular weight

531.686 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cccc(N)c1)NC(CC(C)C)CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3
SMILES CACTVS 3.341 CC(C)C[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(CC(C)C)NC(=O)c3cccc(c3)N)O)C
Canonical SMILES CACTVS 3.341 CC(C)C[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc2c(C)cccc2C)NC(=O)c3cccc(N)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](CC(C)C)NC(=O)c3cccc(c3)N)O)C

IUPAC InChI

InChI=1S/C32H41N3O4/c1-21(2)16-27(34-32(38)25-14-9-15-26(33)18-25)19-29(36)28(17-24-12-6-5-7-13-24)35-30(37)20-39-31-22(3)10-8-11-23(31)4/h5-15,18,21,27-29,36H,16-17,19-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1

IUPAC InChI key

WQUBEIMCFHCJCO-AWCRTANDSA-N
R36

wwPDB Information

Atom count

80 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned