Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

UMT : Summary

Code

UMT

One-letter code

X

Molecule name

4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

Formula

C18 H20 N4 O

Formal charge

0

Molecular weight

308.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1CN(CCO1)c2nccc(CCc3c[nH]c4ccccc34)n2
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4
Canonical SMILES CACTVS 3.385 C1CN(CCO1)c2nccc(CCc3c[nH]c4ccccc34)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4

IUPAC InChI

InChI=1S/C18H20N4O/c1-2-4-17-16(3-1)14(13-20-17)5-6-15-7-8-19-18(21-15)22-9-11-23-12-10-22/h1-4,7-8,13,20H,5-6,9-12H2

IUPAC InChI key

UEMXDZGQUZIRAH-UHFFFAOYSA-N
UMT

wwPDB Information

Atom count

43 (23 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