Chemical Components in the PDB

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PPY : Summary

Code

PPY

One-letter code

X

Molecule name

3-PHENYLPYRUVIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-oxo-3-phenylpropanoic acid
OpenEye OEToolkits 1.5.0 2-oxo-3-phenyl-propanoic acid

Formula

C9 H8 O3

Formal charge

0

Molecular weight

164.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(=O)O)Cc1ccccc1
SMILES CACTVS 3.341 OC(=O)C(=O)Cc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(=O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(=O)C(=O)O

IUPAC InChI

InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

IUPAC InChI key

BTNMPGBKDVTSJY-UHFFFAOYSA-N
PPY

wwPDB Information

Atom count

20 (12 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



PPY : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.051 0.0 2.793
2 O1 O O1 N N N 0 -1.179 -0.011 3.238
3 O2 O O2 N N N 0 1.002 0.01 3.63
4 C2 C C2 N N N 0 0.168 0.001 1.318
5 O3 O O3 N N N 0 1.292 0.013 0.875
6 C3 C C3 N N N 0 -1.011 -0.01 0.381
7 C1' C C1' N Y N 0 -0.52 -0.005 -1.043
8 C2' C C2' N Y N 0 -0.283 -1.2 -1.697
9 C3' C C3' N Y N 0 0.166 -1.195 -3.004
10 C4' C C4' N Y N 0 0.379 0.003 -3.657
11 C5' C C5' N Y N 0 0.141 1.198 -3.004
12 C6' C C6' N Y N 0 -0.313 1.193 -1.699
13 HO2 H HO2 N N N 0 0.86 0.009 4.586
14 H31 H 1H3 N N N 0 -1.606 -0.906 0.557
15 H32 H 2H3 N N N 0 -1.624 0.873 0.557
16 H2' H H2' N N N 0 -0.449 -2.137 -1.186
17 H3' H H3' N N N 0 0.352 -2.129 -3.514
18 H4' H H4' N N N 0 0.731 0.007 -4.678
19 H5' H H5' N N N 0 0.307 2.135 -3.515
20 H6' H H6' N N N 0 -0.499 2.127 -1.188



PPY : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O doub 1.21 N N
2 C1 O2 C O sing 1.35 N N
3 C1 C2 C C sing 1.49 N N
4 O2 HO2 O H sing 0.97 N N
5 C2 O3 C O doub 1.21 N N
6 C2 C3 C C sing 1.51 N N
7 C3 C1' C C sing 1.51 N N
8 C3 H31 C H sing 1.09 N N
9 C3 H32 C H sing 1.09 N N
10 C1' C2' C C doub 1.38 N Y
11 C1' C6' C C sing 1.38 N Y
12 C2' C3' C C sing 1.38 N Y
13 C2' H2' C H sing 1.08 N N
14 C3' C4' C C doub 1.38 N Y
15 C3' H3' C H sing 1.08 N N
16 C4' C5' C C sing 1.38 N Y
17 C4' H4' C H sing 1.08 N N
18 C5' C6' C C doub 1.38 N Y
19 C5' H5' C H sing 1.08 N N
20 C6' H6' C H sing 1.08 N N



PPY : Used in PDB Entries

Total Number of PDB Entries: 17
Ligand Code PDB Entry ID Type Total Distinct
PPY 1bw9 Open in New Window Bound ligand 2 1
PPY 1lco Open in New Window Bound ligand 2 1
PPY 2q5o Open in New Window Bound ligand 4 1
PPY 2zf4 Open in New Window Bound ligand 12 1
PPY 3h7j Open in New Window Bound ligand 2 1
PPY 3h7y Open in New Window Bound ligand 2 1
PPY 3h9a Open in New Window Bound ligand 2 1
PPY 3luy Open in New Window Bound ligand 1 1
PPY 4dqd Open in New Window Bound ligand 1 1
PPY 4kic Open in New Window Bound ligand 2 1
PPY 4kif Open in New Window Bound ligand 3 1
PPY 4u6s Open in New Window Bound ligand 1 1
PPY 6a11 Open in New Window Bound ligand 1 1
PPY 6a1p Open in New Window Bound ligand 1 1
PPY 6hnv Open in New Window Bound ligand 1 1
PPY 7x8d Open in New Window Bound ligand 1 1
PPY 8pnh Open in New Window Bound ligand 1 1