Chemical Components in the PDB

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LHR : Summary

Code

LHR

One-letter code

X

Molecule name

N-(1H-indazol-6-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1H-indazol-6-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(1~{H}-indazol-6-yl)ethanamide

Formula

C9 H9 N3 O

Formal charge

0

Molecular weight

175.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)Nc1ccc2cn[NH]c2c1
SMILES CACTVS 3.385 CC(=O)Nc1ccc2cn[nH]c2c1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1ccc2cn[nH]c2c1
Canonical SMILES CACTVS 3.385 CC(=O)Nc1ccc2cn[nH]c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1ccc2cn[nH]c2c1

IUPAC InChI

InChI=1S/C9H9N3O/c1-6(13)11-8-3-2-7-5-10-12-9(7)4-8/h2-5H,1H3,(H,10,12)(H,11,13)

IUPAC InChI key

HOQHKYACTYMRFK-UHFFFAOYSA-N
LHR

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-04

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned