Chemical Components in the PDB

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UMZ : Summary

Code

UMZ

One-letter code

X

Molecule name

3-(2-pyrimidin-4-ylethyl)-1~{H}-indole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole

Formula

C14 H13 N3

Formal charge

0

Molecular weight

223.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C(Cc1c[nH]c2ccccc12)c3ccncn3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c[nH]2)CCc3ccncn3
Canonical SMILES CACTVS 3.385 C(Cc1c[nH]c2ccccc12)c3ccncn3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c[nH]2)CCc3ccncn3

IUPAC InChI

InChI=1S/C14H13N3/c1-2-4-14-13(3-1)11(9-16-14)5-6-12-7-8-15-10-17-12/h1-4,7-10,16H,5-6H2

IUPAC InChI key

VEEXILNZSSXTHF-UHFFFAOYSA-N
UMZ

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-02

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned