Chemical Components in the PDB

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ECU : Summary

Code

ECU

One-letter code

X

Molecule name

2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol

Formula

C12 H9 Br N4 O

Formal charge

0

Molecular weight

305.13 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cc(n2ccnc2)c3ccc(Br)c(O)c3n1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c2c1c(cc(n2)N)n3ccnc3)O)Br
Canonical SMILES CACTVS 3.385 Nc1cc(n2ccnc2)c3ccc(Br)c(O)c3n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c2c1c(cc(n2)N)n3ccnc3)O)Br

IUPAC InChI

InChI=1S/C12H9BrN4O/c13-8-2-1-7-9(17-4-3-15-6-17)5-10(14)16-11(7)12(8)18/h1-6,18H,(H2,14,16)

IUPAC InChI key

WABMJAQUYDUNTQ-UHFFFAOYSA-N
ECU

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-10

Last modified at

2020-12-04

Status

Released

Obsoleted

Not Assigned