Chemical Components in the PDB

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9TY : Summary

Code

9TY

One-letter code

X

Molecule name

cyclopropane-1,1-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 cyclopropane-1,1-dicarboxylic acid
OpenEye OEToolkits 2.0.6 cyclopropane-1,1-dicarboxylic acid

Formula

C5 H6 O4

Formal charge

0

Molecular weight

130.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)C1(C(O)=O)CC1
SMILES CACTVS 3.385 OC(=O)C1(CC1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1CC1(C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1(CC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CC1(C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)

IUPAC InChI key

FDKLLWKMYAMLIF-UHFFFAOYSA-N
9TY

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-08

Last modified at

2017-10-20

Status

Released

Obsoleted

Not Assigned