Chemical Components in the PDB

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RO4 : Summary

Code

RO4

One-letter code

X

Molecule name

[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-alaninate
OpenEye OEToolkits 1.5.0 ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoate

Formula

C19 H35 N3 O6

Formal charge

0

Molecular weight

401.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)OCC)C)CC(C)C)CC(C)C
SMILES CACTVS 3.341 CCOC(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)CC(=O)NO
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)CC(=O)NO
Canonical SMILES CACTVS 3.341 CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO

IUPAC InChI

InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1

IUPAC InChI key

XKRONJXEXGFBRZ-ZNMIVQPWSA-N
RO4

wwPDB Information

Atom count

63 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned