Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0DO : Summary

Code

0DO

One-letter code

X

Molecule name

(2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide
OpenEye OEToolkits 1.7.0 (1S,2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butyl]-4-pyridin-4-ylsulfonyl-piperidine-2-carboxamide

Formula

C35 H46 N4 O6 S

Formal charge

0

Molecular weight

650.828 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccncc1)C4CC(C(=O)NC(C)(C)C)N(CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3)CC4
SMILES CACTVS 3.370 Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)CN3CC[CH](C[CH]3C(=O)NC(C)(C)C)[S](=O)(=O)c4ccncc4
SMILES OpenEye OEToolkits 1.7.0 Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CN3CCC(CC3C(=O)NC(C)(C)C)S(=O)(=O)c4ccncc4)O)C
Canonical SMILES CACTVS 3.370 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)[S](=O)(=O)c4ccncc4
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C[N@@]3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)S(=O)(=O)c4ccncc4)O)C

IUPAC InChI

InChI=1S/C35H46N4O6S/c1-24-10-9-11-25(2)33(24)45-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(21-30(39)34(42)38-35(3,4)5)46(43,44)27-14-17-36-18-15-27/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1

IUPAC InChI key

HJVDBHNPRUSMDC-QNRWOPMTSA-N
0DO

wwPDB Information

Atom count

92 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-07

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned