Chemical Components in the PDB

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MJN : Summary

Code

MJN

One-letter code

X

Molecule name

N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R})-1-(methylamino)-3-[1-[2-(4-methyl-2-oxidanylidene-1~{H}-quinolin-6-yl)ethanoyl]piperidin-4-yl]-1-oxidanylidene-propan-2-yl]-5-phenyl-pyridine-2-carboxamide

Formula

C33 H35 N5 O4

Formal charge

0

Molecular weight

565.662 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cc1ccc2NC(=O)C=C(C)c2c1)N1CCC(CC(NC(=O)c2ccc(cn2)c2ccccc2)C(=O)NC)CC1
SMILES CACTVS 3.385 CNC(=O)[CH](CC1CCN(CC1)C(=O)Cc2ccc3NC(=O)C=C(C)c3c2)NC(=O)c4ccc(cn4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)CC(C(=O)NC)NC(=O)c4ccc(cn4)c5ccccc5
Canonical SMILES CACTVS 3.385 CNC(=O)[C@@H](CC1CCN(CC1)C(=O)Cc2ccc3NC(=O)C=C(C)c3c2)NC(=O)c4ccc(cn4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)C[C@H](C(=O)NC)NC(=O)c4ccc(cn4)c5ccccc5

IUPAC InChI

InChI=1S/C33H35N5O4/c1-21-16-30(39)36-27-10-8-23(17-26(21)27)19-31(40)38-14-12-22(13-15-38)18-29(32(41)34-2)37-33(42)28-11-9-25(20-35-28)24-6-4-3-5-7-24/h3-11,16-17,20,22,29H,12-15,18-19H2,1-2H3,(H,34,41)(H,36,39)(H,37,42)/t29-/m1/s1

IUPAC InChI key

KTPZIQXMURKYQT-GDLZYMKVSA-N
MJN

wwPDB Information

Atom count

77 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-16

Last modified at

2022-06-03

Status

Released

Obsoleted

Not Assigned