Chemical Components in the PDB

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NRH : Summary

Code

NRH

One-letter code

X

Molecule name

Norharmane

Systematic names

ProgramVersionName
ACDLabs 12.01 9H-beta-carboline
OpenEye OEToolkits 1.7.6 9H-pyrido[3,4-b]indole

Formula

C11 H8 N2

Formal charge

0

Molecular weight

168.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3ccc2c1c(cccc1)nc2c3
SMILES CACTVS 3.370 [nH]1c2ccccc2c3ccncc13
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c3ccncc3[nH]2
Canonical SMILES CACTVS 3.370 [nH]1c2ccccc2c3ccncc13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c3ccncc3[nH]2

IUPAC InChI

InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H

IUPAC InChI key

AIFRHYZBTHREPW-UHFFFAOYSA-N
NRH

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



NRH : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C5 N Y N 0 -1.698 1.483 0.0
2 C6 C C6 N Y N 0 -3.024 1.108 -0.003
3 N1 N N1 N Y N 0 -3.372 -0.167 -0.002
4 C2 C C2 N Y N 0 -2.486 -1.141 0.001
5 C4 C C4 N Y N 0 -0.72 0.488 -0.003
6 C9 C C9 N Y N 0 0.751 0.484 -0.001
7 C10 C C10 N Y N 0 1.715 1.49 0.004
8 C11 C C11 N Y N 0 3.052 1.158 0.004
9 C3 C C3 N Y N 0 -1.125 -0.858 0.004
10 N7 N N7 N Y N 0 0.007 -1.651 0.008
11 C8 C C8 N Y N 0 1.144 -0.863 -0.005
12 C13 C C13 N Y N 0 2.5 -1.178 -0.007
13 C12 C C12 N Y N 0 3.442 -0.173 -0.001
14 H1 H H1 N N N 0 -1.421 2.527 -0.001
15 H2 H H2 N N N 0 -3.792 1.869 -0.005
16 H3 H H3 N N N 0 -2.819 -2.168 0.002
17 H4 H H4 N N N 0 1.415 2.528 0.007
18 H5 H H5 N N N 0 3.8 1.937 0.007
19 H6 H H6 N N N 0 0.004 -2.621 0.009
20 H7 H H7 N N N 0 2.813 -2.212 -0.011
21 H8 H H8 N N N 0 4.492 -0.424 -0.003



NRH : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 C12 C C doub 1.38 N Y
2 C13 C8 C C sing 1.39 N Y
3 C12 C11 C C sing 1.39 N Y
4 C8 N7 C N sing 1.38 N Y
5 C8 C9 C C doub 1.4 N Y
6 N7 C3 N C sing 1.38 N Y
7 C11 C10 C C doub 1.38 N Y
8 C3 C2 C C sing 1.39 N Y
9 C3 C4 C C doub 1.41 N Y
10 C9 C10 C C sing 1.39 N Y
11 C9 C4 C C sing 1.47 N Y
12 C2 N1 C N doub 1.32 N Y
13 C4 C5 C C sing 1.4 N Y
14 N1 C6 N C sing 1.32 N Y
15 C5 C6 C C doub 1.38 N Y
16 C5 H1 C H sing 1.08 N N
17 C6 H2 C H sing 1.08 N N
18 C2 H3 C H sing 1.08 N N
19 C10 H4 C H sing 1.08 N N
20 C11 H5 C H sing 1.08 N N
21 N7 H6 N H sing 0.97 N N
22 C13 H7 C H sing 1.08 N N
23 C12 H8 C H sing 1.08 N N



NRH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NRH 4k9i Open in New Window Bound ligand 2 1