Chemical Components in the PDB

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SZU : Summary

Code

SZU

One-letter code

X

Molecule name

2-[2-[2-(1~{H}-benzimidazol-2-yl)ethylamino]ethyl]-~{N}-[(3-fluoranylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-[2-(1~{H}-benzimidazol-2-yl)ethylamino]ethyl]-~{N}-[(3-fluoranylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

Formula

C21 H21 F N6 O2

Formal charge

0

Molecular weight

408.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cccnc1CNC(=O)c2coc(CCNCCc3[nH]c4ccccc4n3)n2
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[nH]c(n2)CCNCCc3nc(co3)C(=O)NCc4c(cccn4)F
Canonical SMILES CACTVS 3.385 Fc1cccnc1CNC(=O)c2coc(CCNCCc3[nH]c4ccccc4n3)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[nH]c(n2)CCNCCc3nc(co3)C(=O)NCc4c(cccn4)F

IUPAC InChI

InChI=1S/C21H21FN6O2/c22-14-4-3-9-24-17(14)12-25-21(29)18-13-30-20(28-18)8-11-23-10-7-19-26-15-5-1-2-6-16(15)27-19/h1-6,9,13,23H,7-8,10-12H2,(H,25,29)(H,26,27)

IUPAC InChI key

KNYVRFXIVWUGBZ-UHFFFAOYSA-N
SZU

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-20

Last modified at

2023-05-15

Status

Released

Obsoleted

Not Assigned