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



9TY : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N N N 0 -1.275 0.313 -0.106
2 C03 C C2 N N N 0 0.0 -0.466 0.089
3 C04 C C3 N N N 0 1.275 0.314 -0.105
4 C07 C C4 N N N 0 0.001 -1.937 -0.334
5 C08 C C5 N N N 0 0.0 -1.567 1.152
6 O01 O O1 N N N 0 -2.246 -0.226 -0.582
7 O05 O O2 N N N 0 1.331 1.607 0.25
8 O06 O O3 N N N 0 2.247 -0.225 -0.579
9 O09 O O4 N N N 0 -1.333 1.605 0.254
10 H1 H H1 N N N 0 -0.921 -2.34 -0.752
11 H2 H H2 N N N 0 0.923 -2.34 -0.752
12 H3 H H3 N N N 0 0.922 -1.727 1.711
13 H4 H H4 N N N 0 -0.923 -1.727 1.71
14 H5 H H5 N N N 0 2.17 2.066 0.107
15 H6 H H6 N N N 0 -2.173 2.062 0.113



9TY : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C08 C07 C C sing 1.53 N N
2 C08 C03 C C sing 1.53 N N
3 O06 C04 O C doub 1.21 N N
4 C07 C03 C C sing 1.53 N N
5 C03 C04 C C sing 1.51 N N
6 C03 C02 C C sing 1.51 N N
7 C04 O05 C O sing 1.34 N N
8 C02 O01 C O doub 1.21 N N
9 C02 O09 C O sing 1.34 N N
10 C07 H1 C H sing 1.09 N N
11 C07 H2 C H sing 1.09 N N
12 C08 H3 C H sing 1.09 N N
13 C08 H4 C H sing 1.09 N N
14 O05 H5 O H sing 0.97 N N
15 O09 H6 O H sing 0.97 N N



9TY : Used in PDB Entries

Total Number of PDB Entries: 10
Ligand Code PDB Entry ID Type Total Distinct
9TY 5w3k Open in New Window Bound ligand 2 1
9TY 6jcz Open in New Window Bound ligand 12 1
9TY 6jd1 Open in New Window Bound ligand 12 1
9TY 6kpa Open in New Window Bound ligand 12 1
9TY 6kph Open in New Window Bound ligand 12 1
9TY 6kpj Open in New Window Bound ligand 12 1
9TY 6kqj Open in New Window Bound ligand 12 1
9TY 6kqk Open in New Window Bound ligand 12 1
9TY 6kqo Open in New Window Bound ligand 12 1
9TY 7pcg Open in New Window Bound ligand 2 1