Chemical Components in the PDB

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BNZ : Summary

Code

BNZ

One-letter code

X

Molecule name

BENZENE

Systematic names

ProgramVersionName
ACDLabs 11.02 benzene
OpenEye OEToolkits 1.6.1 benzene

Formula

C6 H6

Formal charge

0

Molecular weight

78.112 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 c1ccccc1
SMILES CACTVS 3.352 c1ccccc1
SMILES OpenEye OEToolkits 1.7.0 c1ccccc1
Canonical SMILES CACTVS 3.352 c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccccc1

IUPAC InChI

InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

IUPAC InChI key

UHOVQNZJYSORNB-UHFFFAOYSA-N
BNZ

wwPDB Information

Atom count

12 (6 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



BNZ : Atoms of Molecule

Total Number of Atoms: 12
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.675 -1.206 0.0
2 C2 C C2 N Y N 0 -0.707 -1.188 0.0
3 C3 C C3 N Y N 0 -1.382 0.019 0.0
4 C4 C C4 N Y N 0 -0.675 1.206 0.0
5 C5 C C5 N Y N 0 0.707 1.188 0.0010
6 C6 C C6 N Y N 0 1.382 -0.019 -0.0010
7 H1 H H1 N N N 0 1.202 -2.149 0.0040
8 H2 H H2 N N N 0 -1.26 -2.115 0.0
9 H3 H H3 N N N 0 -2.462 0.034 -0.0010
10 H4 H H4 N N N 0 -1.202 2.149 -0.0010
11 H5 H H5 N N N 0 1.26 2.115 0.0
12 H6 H H6 N N N 0 2.462 -0.034 -0.0010



BNZ : Chemical Bonds

Total Number of Bonds: 12
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.38 N Y
2 C1 C6 C C sing 1.38 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C sing 1.38 N Y
5 C2 H2 C H sing 1.08 N N
6 C3 C4 C C doub 1.38 N Y
7 C3 H3 C H sing 1.08 N N
8 C4 C5 C C sing 1.38 N Y
9 C4 H4 C H sing 1.08 N N
10 C5 C6 C C doub 1.38 N Y
11 C5 H5 C H sing 1.08 N N
12 C6 H6 C H sing 1.08 N N



BNZ : Used in PDB Entries

Total Number of PDB Entries: 19
Ligand Code PDB Entry ID Type Total Distinct
BNZ 181l Open in New Window Bound ligand 1 1
BNZ 1a7z Open in New Window Bound ligand 20 1
BNZ 1cp4 Open in New Window Bound ligand 1 1
BNZ 1l83 Open in New Window Bound ligand 1 1
BNZ 1l84 Open in New Window Bound ligand 1 1
BNZ 1swi Open in New Window Bound ligand 1 1
BNZ 1xxj Open in New Window Bound ligand 1 1
BNZ 220l Open in New Window Bound ligand 1 1
BNZ 223l Open in New Window Bound ligand 1 1
BNZ 227l Open in New Window Bound ligand 1 1
BNZ 2yky Open in New Window Bound ligand 2 1
BNZ 2z9g Open in New Window Bound ligand 1 1
BNZ 3dmx Open in New Window Bound ligand 1 1
BNZ 3guj Open in New Window Bound ligand 1 1
BNZ 3hh4 Open in New Window Bound ligand 1 1
BNZ 4i7j Open in New Window Bound ligand 2 1
BNZ 4w52 Open in New Window Bound ligand 1 1
BNZ 5jwt Open in New Window Bound ligand 1 1
BNZ 6sy7 Open in New Window Bound ligand 8 1