Chemical Components in the PDB

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96R : Summary

Code

96R

One-letter code

X

Molecule name

2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
OpenEye OEToolkits 2.0.6 2-azanyl-4-imidazol-1-yl-quinolin-8-ol

Formula

C12 H10 N4 O

Formal charge

0

Molecular weight

226.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(c3c1c(n2ccnc2)cc(n3)N)O
SMILES CACTVS 3.385 Nc1cc(n2ccnc2)c3cccc(O)c3n1
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc(nc2c(c1)O)N)n3ccnc3
Canonical SMILES CACTVS 3.385 Nc1cc(n2ccnc2)c3cccc(O)c3n1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc(nc2c(c1)O)N)n3ccnc3

IUPAC InChI

InChI=1S/C12H10N4O/c13-11-6-9(16-5-4-14-7-16)8-2-1-3-10(17)12(8)15-11/h1-7,17H,(H2,13,15)

IUPAC InChI key

KIUKAVSOOCERDK-UHFFFAOYSA-N
96R

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-25

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned