Chemical Components in the PDB

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38P : Summary

Code

38P

One-letter code

X

Molecule name

4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
OpenEye OEToolkits 1.7.0 4-[[5-(cyclopropylcarbamoyl)-2-methyl-phenyl]amino]-5-methyl-N-propyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

Formula

C22 H26 N6 O2

Formal charge

0

Molecular weight

406.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)NCCC
SMILES CACTVS 3.370 CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C
SMILES OpenEye OEToolkits 1.7.0 CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4
Canonical SMILES CACTVS 3.370 CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4

IUPAC InChI

InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)

IUPAC InChI key

GDTQLZHHDRRBEB-UHFFFAOYSA-N
38P

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned