Chemical Components in the PDB

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BXM : Summary

Code

BXM

One-letter code

X

Molecule name

4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
OpenEye OEToolkits 2.0.6 4-~{tert}-butyl-~{N}-[2-methyl-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridin-3-yl]phenyl]benzamide

Formula

C34 H37 N5 O4

Formal charge

0

Molecular weight

579.689 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(C=3C=C(Nc1ccc(cn1)C(=O)N2CCOCC2)C(=O)N(C=3)C)cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C
SMILES CACTVS 3.385 CN1C=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C
Canonical SMILES CACTVS 3.385 CN1C=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C

IUPAC InChI

InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-12-26(13-10-23)34(2,3)4)25-19-29(33(42)38(5)21-25)36-30-14-11-24(20-35-30)32(41)39-15-17-43-18-16-39/h6-14,19-21H,15-18H2,1-5H3,(H,35,36)(H,37,40)

IUPAC InChI key

WHRCWROQSJHEBV-UHFFFAOYSA-N
BXM

wwPDB Information

Atom count

80 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-01

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned