Chemical Components in the PDB

pdbe.org/chem
spacer

F1E : Summary

Code

F1E

One-letter code

X

Molecule name

ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate

Formula

C16 H22 N6 O3

Formal charge

0

Molecular weight

346.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn2
SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2cn(nn2)C
Canonical SMILES CACTVS 3.385 CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2cn(nn2)C

IUPAC InChI

InChI=1S/C16H22N6O3/c1-3-25-15(23)8-18-16(24)22(11-14-10-21(2)20-19-14)9-12-4-6-13(17)7-5-12/h4-7,10H,3,8-9,11,17H2,1-2H3,(H,18,24)

IUPAC InChI key

GPGRCPHGBRLBEI-UHFFFAOYSA-N
F1E

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-16

Last modified at

2018-11-02

Status

Released

Obsoleted

Not Assigned