Chemical Components in the PDB

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SOA : Summary

Code

SOA

One-letter code

X

Molecule name

ISATOIC ANHYDRIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2-aminophenyl)methanol
OpenEye OEToolkits 1.5.0 (2-aminophenyl)methanol

Formula

C7 H9 N O

Formal charge

0

Molecular weight

123.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCc1ccccc1N
SMILES CACTVS 3.341 Nc1ccccc1CO
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CO)N
Canonical SMILES CACTVS 3.341 Nc1ccccc1CO
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CO)N

IUPAC InChI

InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2

IUPAC InChI key

VYFOAVADNIHPTR-UHFFFAOYSA-N
SOA

wwPDB Information

Atom count

18 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned