Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MLN : Summary

Code

MLN

One-letter code

X

Molecule name

(S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-nitrophenyl)-N~2~-[(2S)-2-(phosphonooxy)hexanoyl]-L-leucinamide
OpenEye OEToolkits 1.5.0 [(2S)-1-[[(2S)-4-methyl-1-[(4-nitrophenyl)amino]-1-oxo-pentan-2-yl]amino]-1-oxo-hexan-2-yl] dihydrogen phosphate

Formula

C18 H28 N3 O8 P

Formal charge

0

Molecular weight

445.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccc(cc1)[N+]([O-])=O)C(NC(=O)C(OP(=O)(O)O)CCCC)CC(C)C
SMILES CACTVS 3.341 CCCC[CH](O[P](O)(O)=O)C(=O)N[CH](CC(C)C)C(=O)Nc1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CCCCC(C(=O)NC(CC(C)C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])OP(=O)(O)O
Canonical SMILES CACTVS 3.341 CCCC[C@H](O[P](O)(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])OP(=O)(O)O

IUPAC InChI

InChI=1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1

IUPAC InChI key

HARXAJAHMRMERT-HOTGVXAUSA-N
MLN

wwPDB Information

Atom count

58 (30 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