Chemical Components in the PDB

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8P0 : Summary

Code

8P0

One-letter code

X

Molecule name

pyrene

Systematic names

ProgramVersionName
ACDLabs 12.01 pyrene
OpenEye OEToolkits 2.0.6 pyrene

Formula

C16 H10

Formal charge

0

Molecular weight

202.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc4c3c(c1)ccc2cccc(c23)cc4
SMILES CACTVS 3.385 c1cc2ccc3cccc4ccc(c1)c2c34
SMILES OpenEye OEToolkits 2.0.6 c1cc2ccc3cccc4c3c2c(c1)cc4
Canonical SMILES CACTVS 3.385 c1cc2ccc3cccc4ccc(c1)c2c34
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2ccc3cccc4c3c2c(c1)cc4

IUPAC InChI

InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

IUPAC InChI key

BBEAQIROQSPTKN-UHFFFAOYSA-N
8P0

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-13

Last modified at

2018-04-20

Status

Released

Obsoleted

Not Assigned



8P0 : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 -3.457 0.0 0.0
2 C02 C C2 N Y N 0 -2.791 1.222 0.0
3 C03 C C3 N Y N 0 -1.398 1.272 0.0
4 C04 C C4 N Y N 0 -0.7 2.476 0.0
5 C05 C C5 N Y N 0 0.7 2.476 0.0
6 C06 C C6 N Y N 0 1.398 1.272 0.0
7 C07 C C7 N Y N 0 2.79 1.222 0.0
8 C08 C C8 N Y N 0 3.457 0.0 0.0
9 C09 C C9 N Y N 0 2.79 -1.222 0.0
10 C10 C C10 N Y N 0 1.398 -1.272 0.0
11 C11 C C11 N Y N 0 0.653 0.0 0.0
12 C12 C C12 N Y N 0 -0.653 0.0 0.0
13 C13 C C13 N Y N 0 -1.398 -1.272 0.0
14 C14 C C14 N Y N 0 -2.79 -1.222 0.0
15 C15 C C15 N Y N 0 -0.7 -2.476 0.0
16 C16 C C16 N Y N 0 0.7 -2.476 0.0
17 H011 H H1 N N N 0 -4.537 0.0 0.0040
18 H021 H H2 N N N 0 -3.359 2.141 0.0
19 H041 H H3 N N N 0 -1.238 3.412 0.0
20 H051 H H4 N N N 0 1.238 3.412 0.0
21 H071 H H5 N N N 0 3.358 2.141 0.0
22 H081 H H6 N N N 0 4.537 0.0 0.0
23 H091 H H7 N N N 0 3.358 -2.141 0.0
24 H141 H H8 N N N 0 -3.358 -2.141 -0.0010
25 H151 H H9 N N N 0 -1.238 -3.412 0.0
26 H161 H H10 N N N 0 1.238 -3.412 0.0



8P0 : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 C14 C C doub 1.39 N Y
2 C01 C02 C C sing 1.39 N Y
3 C14 C13 C C sing 1.39 N Y
4 C02 C03 C C doub 1.39 N Y
5 C13 C15 C C doub 1.39 N Y
6 C13 C12 C C sing 1.47 N Y
7 C03 C12 C C sing 1.47 N Y
8 C03 C04 C C sing 1.39 N Y
9 C15 C16 C C sing 1.4 N Y
10 C12 C11 C C doub 1.31 N Y
11 C04 C05 C C doub 1.4 N Y
12 C16 C10 C C doub 1.39 N Y
13 C11 C10 C C sing 1.47 N Y
14 C11 C06 C C sing 1.47 N Y
15 C05 C06 C C sing 1.39 N Y
16 C10 C09 C C sing 1.39 N Y
17 C06 C07 C C doub 1.39 N Y
18 C09 C08 C C doub 1.39 N Y
19 C07 C08 C C sing 1.39 N Y
20 C01 H011 C H sing 1.08 N N
21 C02 H021 C H sing 1.08 N N
22 C04 H041 C H sing 1.08 N N
23 C05 H051 C H sing 1.08 N N
24 C07 H071 C H sing 1.08 N N
25 C08 H081 C H sing 1.08 N N
26 C09 H091 C H sing 1.08 N N
27 C14 H141 C H sing 1.08 N N
28 C15 H151 C H sing 1.08 N N
29 C16 H161 C H sing 1.08 N N



8P0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8P0 5vh0 Open in New Window Bound ligand 4 1