Chemical Components in the PDB

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LW6 : Summary

Code

LW6

One-letter code

X

Molecule name

1H-indole-4-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 1H-indole-4-carbaldehyde
OpenEye OEToolkits 2.0.7 1~{H}-indole-4-carbaldehyde

Formula

C9 H7 N O

Formal charge

0

Molecular weight

145.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=Cc1cccc2[NH]ccc12
SMILES CACTVS 3.385 O=Cc1cccc2[nH]ccc12
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cc[nH]c2c1)C=O
Canonical SMILES CACTVS 3.385 O=Cc1cccc2[nH]ccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cc[nH]c2c1)C=O

IUPAC InChI

InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H

IUPAC InChI key

JFDDFGLNZWNJTK-UHFFFAOYSA-N
LW6

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned