Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MNO : Summary

Code

MNO

One-letter code

X

Molecule name

(3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AMINO)-4-OXOBUTANAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(naphthalen-2-ylcarbonyl)-L-valyl-N-{(1S)-1-formyl-3-[(methylsulfonyl)amino]-3-oxopropyl}-L-prolinamide
OpenEye OEToolkits 1.5.0 (2S)-1-[(2S)-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-N-[(2S)-4-(methylsulfonylamino)-1,4-dioxo-butan-2-yl]pyrrolidine-2-carboxamide

Formula

C26 H32 N4 O7 S

Formal charge

0

Molecular weight

544.62 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C=O)CC(=O)NS(=O)(=O)C)C3N(C(=O)C(NC(=O)c2cc1ccccc1cc2)C(C)C)CCC3
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[CH]3C(=O)N[CH](CC(=O)N[S](C)(=O)=O)C=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2

IUPAC InChI

InChI=1S/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20-,21-,23-/m0/s1

IUPAC InChI key

IGFYXXJBAZZOHF-FUDKSRODSA-N
MNO

wwPDB Information

Atom count

70 (38 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