Chemical Components in the PDB

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PHN : Summary

Code

PHN

One-letter code

X

Molecule name

1,10-PHENANTHROLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,10-phenanthroline
OpenEye OEToolkits 1.5.0 1,10-phenanthroline

Formula

C12 H8 N2

Formal charge

0

Molecular weight

180.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c3c(ccc1)ccc2cccnc23
SMILES CACTVS 3.341 c1cnc2c(c1)ccc3cccnc23
SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc3cccnc3c2nc1
Canonical SMILES CACTVS 3.341 c1cnc2c(c1)ccc3cccnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2ccc3cccnc3c2nc1

IUPAC InChI

InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

IUPAC InChI key

DGEZNRSVGBDHLK-UHFFFAOYSA-N
PHN

wwPDB Information

Atom count

22 (14 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



PHN : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N Y N 0 -0.374 0.0 0.734
2 C1A C C1A N Y N 0 -0.374 0.0 -0.734
3 C2 C C2 N Y N 0 -1.513 0.0 -2.738
4 C3 C C3 N Y N 0 -0.329 0.0 -3.466
5 C4 C C4 N Y N 0 0.872 0.0 -2.813
6 C4A C C4A N Y N 0 0.866 0.0 -1.408
7 C5 C C5 N Y N 0 2.073 0.0 -0.674
8 C6 C C6 N Y N 0 2.073 0.0 0.674
9 C6A C C6A N Y N 0 0.866 0.0 1.408
10 C7 C C7 N Y N 0 0.872 0.0 2.813
11 C8 C C8 N Y N 0 -0.329 0.0 3.466
12 C9 C C9 N Y N 0 -1.513 0.0 2.738
13 H2 H H2 N N N 0 -2.456 0.0 -3.264
14 H3 H H3 N N N 0 -0.358 -0.0040 -4.546
15 H4 H H4 N N N 0 1.802 0.0 -3.363
16 H5 H H5 N N N 0 3.015 0.0 -1.203
17 H6 H H6 N N N 0 3.015 0.0 1.203
18 H7 H H7 N N N 0 1.802 0.0 3.363
19 H8 H H8 N N N 0 -0.358 -0.0010 4.546
20 H9 H H9 N N N 0 -2.456 0.0 3.264
21 N1 N N1 N Y N 0 -1.511 0.0 -1.424
22 N10 N N10 N Y N 0 -1.511 0.0 1.424



PHN : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C doub 1.31 N Y
2 N1 C1A N C sing 1.33 N Y
3 C2 C3 C C sing 1.39 N Y
4 C2 H2 C H sing 1.08 N N
5 C3 C4 C C doub 1.37 N Y
6 C3 H3 C H sing 1.08 N N
7 C4 C4A C C sing 1.41 N Y
8 C4 H4 C H sing 1.08 N N
9 C4A C5 C C doub 1.41 N Y
10 C4A C1A C C sing 1.41 N Y
11 C5 C6 C C sing 1.35 N Y
12 C5 H5 C H sing 1.08 N N
13 C6 C6A C C doub 1.41 N Y
14 C6 H6 C H sing 1.08 N N
15 C6A C7 C C sing 1.41 N Y
16 C6A C10 C C sing 1.41 N Y
17 C7 C8 C C doub 1.37 N Y
18 C7 H7 C H sing 1.08 N N
19 C8 C9 C C sing 1.39 N Y
20 C8 H8 C H sing 1.08 N N
21 C9 N10 C N doub 1.31 N Y
22 C9 H9 C H sing 1.08 N N
23 N10 C10 N C sing 1.33 N Y
24 C10 C1A C C doub 1.47 N Y



PHN : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
PHN 1lih Open in New Window Bound ligand 1 1
PHN 2fu7 Open in New Window Bound ligand 2 1
PHN 2lig Open in New Window Bound ligand 1 1
PHN 5tso Open in New Window Bound ligand 4 1
PHN 5vj5 Open in New Window Bound ligand 2 1
PHN 6lzo Open in New Window Bound ligand 7 1
PHN 6r1l Open in New Window Bound ligand 1 1