Chemical Components in the PDB

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96X : Summary

Code

96X

One-letter code

X

Molecule name

N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[4-(imidazol-1-ylmethyl)-8-oxidanyl-quinolin-2-yl]ethanamide

Formula

C15 H14 N4 O2

Formal charge

0

Molecular weight

282.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(c2c1c(cc(n2)NC(=O)C)Cn3cncc3)O
SMILES CACTVS 3.385 CC(=O)Nc1cc(Cn2ccnc2)c3cccc(O)c3n1
SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1cc(c2cccc(c2n1)O)Cn3ccnc3
Canonical SMILES CACTVS 3.385 CC(=O)Nc1cc(Cn2ccnc2)c3cccc(O)c3n1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1cc(c2cccc(c2n1)O)Cn3ccnc3

IUPAC InChI

InChI=1S/C15H14N4O2/c1-10(20)17-14-7-11(8-19-6-5-16-9-19)12-3-2-4-13(21)15(12)18-14/h2-7,9,21H,8H2,1H3,(H,17,18,20)

IUPAC InChI key

IZQWAALUGBLUAZ-UHFFFAOYSA-N
96X

wwPDB Information

Atom count

35 (21 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