Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

INN : Summary

Code

INN

One-letter code

X

Molecule name

N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide
OpenEye OEToolkits 1.7.0 (2R)-N-[(2S)-1-[[1-(2-azanylethylamino)-1-oxo-propan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

Formula

C19 H37 N5 O5

Formal charge

0

Molecular weight

415.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)NCCN)C)C(C)(C)C)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](CC(=O)NO)C(=O)N[CH](C(=O)N[CH](C)C(=O)NCCN)C(C)(C)C
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC(C)C(=O)NCCN)C(C)(C)C

IUPAC InChI

InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12-,13+,15+/m0/s1

IUPAC InChI key

LMIQCBIEAHJAMZ-GZBFAFLISA-N

Has sub-components

 2HM , TBG , ALA , EDN
INN

wwPDB Information

Atom count

66 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

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