Chemical Components in the PDB

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MJ0 : Summary

Code

MJ0

One-letter code

X

Molecule name

(2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide

Synonyms

(S)-3-((S)-3-cyclopropyl-2-(2-oxo-3-(3-phenylpropanamido)pyridin-1(2H)-yl)propanamido)-N-methyl-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
RK-90 inhibitor (covalently bound to protein)

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide

Formula

C29 H37 N5 O6

Formal charge

0

Molecular weight

551.634 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)CCc4ccccc4)C3=O
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N3C=CC=C(C3=O)NC(=O)CCc4ccccc4)O
Canonical SMILES CACTVS 3.385 CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)CCc4ccccc4)C3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)CCc4ccccc4)O

IUPAC InChI

InChI=1S/C29H37N5O6/c1-30-28(39)25(36)22(17-20-13-14-31-26(20)37)33-27(38)23(16-19-9-10-19)34-15-5-8-21(29(34)40)32-24(35)12-11-18-6-3-2-4-7-18/h2-8,15,19-20,22-23,25,36H,9-14,16-17H2,1H3,(H,30,39)(H,31,37)(H,32,35)(H,33,38)/t20-,22-,23-,25+/m0/s1

IUPAC InChI key

ZZWBXRBGXJAYNA-ALJFMCDRSA-N
MJ0

wwPDB Information

Atom count

77 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-27

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned