Chemical Components in the PDB

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QY9 : Summary

Code

QY9

One-letter code

X

Molecule name

phenyl acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 phenyl acetate
OpenEye OEToolkits 1.7.6 phenyl ethanoate

Formula

C8 H8 O2

Formal charge

0

Molecular weight

136.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Oc1ccccc1)C
SMILES CACTVS 3.385 CC(=O)Oc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Oc1ccccc1
Canonical SMILES CACTVS 3.385 CC(=O)Oc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Oc1ccccc1

IUPAC InChI

InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

IUPAC InChI key

IPBVNPXQWQGGJP-UHFFFAOYSA-N
QY9

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-31

Last modified at

2013-10-25

Status

Released

Obsoleted

Not Assigned



QY9 : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 3.473 0.195 0.131
2 CAC C CAC N Y N 0 -2.872 -0.139 -0.268
3 CAD C CAD N Y N 0 -2.131 -1.222 0.169
4 CAE C CAE N Y N 0 -2.287 1.11 -0.361
5 CAF C CAF N Y N 0 -0.803 -1.057 0.514
6 CAG C CAG N Y N 0 -0.96 1.28 -0.017
7 CAI C CAI N N N 0 2.01 -0.055 -0.126
8 CAJ C CAJ N Y N 0 -0.214 0.196 0.422
9 HAA H HAA N N N 0 4.061 -0.211 -0.693
10 HAAA H HAAA N N N 0 3.65 1.267 0.21
11 HAAB H HAAB N N N 0 3.767 -0.292 1.061
12 HAC H HAC N N N 0 -3.909 -0.271 -0.541
13 HAD H HAD N N N 0 -2.59 -2.196 0.241
14 HAE H HAE N N N 0 -2.868 1.954 -0.703
15 HAF H HAF N N N 0 -0.225 -1.902 0.856
16 HAG H HAG N N N 0 -0.503 2.256 -0.09
17 OAB O OAB N N N 0 1.662 -0.629 -1.131
18 OAH O OAH N N N 0 1.092 0.36 0.762



QY9 : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAI C C sing 1.51 N N
2 OAB CAI O C doub 1.21 N N
3 CAC CAD C C doub 1.38 N Y
4 CAC CAE C C sing 1.38 N Y
5 CAD CAF C C sing 1.38 N Y
6 CAE CAG C C doub 1.38 N Y
7 CAF CAJ C C doub 1.39 N Y
8 CAG CAJ C C sing 1.39 N Y
9 OAH CAI O C sing 1.34 N N
10 OAH CAJ O C sing 1.36 N N
11 CAA HAA C H sing 1.09 N N
12 CAA HAAA C H sing 1.09 N N
13 CAA HAAB C H sing 1.09 N N
14 CAC HAC C H sing 1.08 N N
15 CAD HAD C H sing 1.08 N N
16 CAE HAE C H sing 1.08 N N
17 CAF HAF C H sing 1.08 N N
18 CAG HAG C H sing 1.08 N N



QY9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QY9 4c01 Open in New Window Bound ligand 5 1