Chemical Components in the PDB

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BXJ : Summary

Code

BXJ

One-letter code

X

Molecule name

N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-[6-[(3-azanyl-4-morpholin-4-ylcarbonyl-phenyl)amino]-5-oxidanylidene-2~{H}-pyrazin-2-yl]-2-methyl-phenyl]-4-piperidin-1-yl-benzamide

Formula

C34 H37 N7 O4

Formal charge

0

Molecular weight

607.702 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=NC(C=NC1=O)c4c(c(NC(c3ccc(N2CCCCC2)cc3)=O)ccc4)C)Nc6ccc(C(N5CCOCC5)=O)c(c6)N
SMILES CACTVS 3.385 Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[CH]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC6
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4C=NC(=O)C(=N4)Nc5ccc(c(c5)N)C(=O)N6CCOCC6
Canonical SMILES CACTVS 3.385 Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[C@@H]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4C=NC(=O)C(=N4)Nc5ccc(c(c5)N)C(=O)N6CCOCC6

IUPAC InChI

InChI=1S/C34H37N7O4/c1-22-26(6-5-7-29(22)39-32(42)23-8-11-25(12-9-23)40-14-3-2-4-15-40)30-21-36-33(43)31(38-30)37-24-10-13-27(28(35)20-24)34(44)41-16-18-45-19-17-41/h5-13,20-21,30H,2-4,14-19,35H2,1H3,(H,37,38)(H,39,42)

IUPAC InChI key

DCSDBJGDUKAXOF-UHFFFAOYSA-N
BXJ

wwPDB Information

Atom count

82 (45 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