Chemical Components in the PDB

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SYN : Summary

Code

SYN

One-letter code

X

Molecule name

ethenylbenzene

Systematic names

ProgramVersionName
ACDLabs 12.01 ethenylbenzene
OpenEye OEToolkits 1.7.6 ethenylbenzene

Formula

C8 H8

Formal charge

0

Molecular weight

104.149 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=C\c1ccccc1
SMILES CACTVS 3.370 C=Cc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 C=Cc1ccccc1
Canonical SMILES CACTVS 3.370 C=Cc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 C=Cc1ccccc1

IUPAC InChI

InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2

IUPAC InChI key

PPBRXRYQALVLMV-UHFFFAOYSA-N
SYN

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



SYN : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAF C CAF N Y N 0 -0.417 1.303 0.002
2 CAD C CAD N Y N 0 -1.764 1.005 -0.001
3 CAC C CAC N Y N 0 -2.184 -0.313 -0.001
4 CAE C CAE N Y N 0 -1.257 -1.341 -0.001
5 CAG C CAG N Y N 0 0.093 -1.056 0.001
6 CAH C CAH N Y N 0 0.523 0.271 0.002
7 H2 H H2 N N N 0 -2.492 1.802 -0.001
8 CAB C CAB N N N 0 1.968 0.583 -0.001
9 CAA C CAA N N N 0 2.858 -0.399 -0.001
10 H1 H H1 N N N 0 -0.09 2.332 -0.002
11 H3 H H3 N N N 0 -3.239 -0.541 -0.002
12 H4 H H4 N N N 0 -1.591 -2.368 -0.001
13 H5 H H5 N N N 0 0.815 -1.859 0.002
14 H6 H H6 N N N 0 2.298 1.612 -0.004
15 H8 H H8 N N N 0 3.914 -0.171 -0.003
16 H9 H H9 N N N 0 2.528 -1.427 0.003



SYN : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAC CAE C C doub 1.38 N Y
2 CAC CAD C C sing 1.38 N Y
3 CAE CAG C C sing 1.38 N Y
4 CAD CAF C C doub 1.38 N Y
5 CAG CAH C C doub 1.39 N Y
6 CAF CAH C C sing 1.4 N Y
7 CAH CAB C C sing 1.48 N N
8 CAB CAA C C doub 1.33 N N
9 CAF H1 C H sing 1.08 N N
10 CAD H2 C H sing 1.08 N N
11 CAC H3 C H sing 1.08 N N
12 CAE H4 C H sing 1.08 N N
13 CAG H5 C H sing 1.08 N N
14 CAB H6 C H sing 1.08 N N
15 CAA H8 C H sing 1.08 N N
16 CAA H9 C H sing 1.08 N N



SYN : Used in PDB Entries

Total Number of PDB Entries: 14
Ligand Code PDB Entry ID Type Total Distinct
SYN 4hgf Open in New Window Bound ligand 2 1
SYN 4hgg Open in New Window Bound ligand 2 1
SYN 4hgh Open in New Window Bound ligand 2 1
SYN 4hgi Open in New Window Bound ligand 2 1
SYN 4hm7 Open in New Window Bound ligand 1 1
SYN 6el0 Open in New Window Bound ligand 1 1
SYN 6r3l Open in New Window Bound ligand 1 1
SYN 7o2g Open in New Window Bound ligand 1 1
SYN 7wdd Open in New Window Bound ligand 3 1
SYN 7wde Open in New Window Bound ligand 4 1
SYN 7wy1 Open in New Window Bound ligand 2 1
SYN 7wy2 Open in New Window Bound ligand 2 1
SYN 7wy3 Open in New Window Bound ligand 2 1
SYN 7wy4 Open in New Window Bound ligand 2 1