Chemical Components in the PDB

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P38 : Summary

Code

P38

One-letter code

X

Molecule name

5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
OpenEye OEToolkits 1.5.0 5-methyl-4-[[2-methyl-5-[(2-morpholin-4-ylpyridin-4-yl)carbonylamino]phenyl]amino]-N-(1-phenylethenyl)pyrrolo[5,1-f][1,2,4]triazine-6-carboxamide

Formula

C33 H32 N8 O3

Formal charge

0

Molecular weight

588.659 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(/c1ccccc1)=C)c6c(c2n(ncnc2Nc3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C)c6)C
SMILES CACTVS 3.341 Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1Nc4ncnn5cc(C(=O)NC(=C)c6ccccc6)c(C)c45
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(=C)c4ccccc4)C)NC(=O)c5ccnc(c5)N6CCOCC6
Canonical SMILES CACTVS 3.341 Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1Nc4ncnn5cc(C(=O)NC(=C)c6ccccc6)c(C)c45
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(=C)c4ccccc4)C)NC(=O)c5ccnc(c5)N6CCOCC6

IUPAC InChI

InChI=1S/C33H32N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20H,3,13-16H2,1-2H3,(H,37,43)(H,38,42)(H,35,36,39)

IUPAC InChI key

ABOUJDCZZMNXIR-UHFFFAOYSA-N
P38

wwPDB Information

Atom count

76 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned