Chemical Components in the PDB

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0JR : Summary

Code

0JR

One-letter code

X

Molecule name

(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide
OpenEye OEToolkits 1.7.6 (2R)-3,3-dimethyl-2,4-bis(oxidanyl)-N-[3-oxidanylidene-3-(pyridin-3-ylmethylamino)propyl]butanamide

Formula

C15 H23 N3 O4

Formal charge

0

Molecular weight

309.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCC(=O)NCc1cccnc1)C(O)C(C)(C)CO
SMILES CACTVS 3.370 CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCc1cccnc1
SMILES OpenEye OEToolkits 1.7.6 CC(C)(CO)C(C(=O)NCCC(=O)NCc1cccnc1)O
Canonical SMILES CACTVS 3.370 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1cccnc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCc1cccnc1)O

IUPAC InChI

InChI=1S/C15H23N3O4/c1-15(2,10-19)13(21)14(22)17-7-5-12(20)18-9-11-4-3-6-16-8-11/h3-4,6,8,13,19,21H,5,7,9-10H2,1-2H3,(H,17,22)(H,18,20)/t13-/m0/s1

IUPAC InChI key

VXNNKPMWKMAMDX-ZDUSSCGKSA-N

Has sub-components

PAF , BAL , 0YC
0JR

wwPDB Information

Atom count

45 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-15

Last modified at

2013-04-05

Status

Released

Obsoleted

Not Assigned