Chemical Components in the PDB

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S9B : Summary

Code

S9B

One-letter code

X

Molecule name

isoquinoline-5-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 isoquinoline-5-carboxylic acid

Formula

C10 H7 N O2

Formal charge

0

Molecular weight

173.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cccc2cnccc12
SMILES OpenEye OEToolkits 2.0.7 c1cc2cnccc2c(c1)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc2cnccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2cnccc2c(c1)C(=O)O

IUPAC InChI

InChI=1S/C10H7NO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H,12,13)

IUPAC InChI key

ZIPLFLRGHZAXSJ-UHFFFAOYSA-N
S9B

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-12

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned