Chemical Components in the PDB

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ULZ : Summary

Code

ULZ

One-letter code

X

Molecule name

4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

Formula

C18 H19 Br N4 O

Formal charge

0

Molecular weight

387.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Br)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4
Canonical SMILES CACTVS 3.385 Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Br)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4

IUPAC InChI

InChI=1S/C18H19BrN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2

IUPAC InChI key

LPEIQZYVQYBIQO-UHFFFAOYSA-N
ULZ

wwPDB Information

Atom count

43 (24 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