Chemical Components in the PDB

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NQH : Summary

Code

NQH

One-letter code

X

Molecule name

2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile

Formula

C10 H10 Cl N3

Formal charge

0

Molecular weight

207.659 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1nccc(NCC2CC2)c1C#N
SMILES OpenEye OEToolkits 2.0.7 c1cnc(c(c1NCC2CC2)C#N)Cl
Canonical SMILES CACTVS 3.385 Clc1nccc(NCC2CC2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cnc(c(c1NCC2CC2)C#N)Cl

IUPAC InChI

InChI=1S/C10H10ClN3/c11-10-8(5-12)9(3-4-13-10)14-6-7-1-2-7/h3-4,7H,1-2,6H2,(H,13,14)

IUPAC InChI key

NLBNRXHKCJFZBY-UHFFFAOYSA-N
NQH

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-11

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned



NQH : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -1.093 -2.885 -0.094
2 C2 C C1 N Y N 0 0.079 1.788 -0.036
3 C3 C C2 N Y N 0 0.133 0.395 -0.071
4 C7 C C3 N N N 0 3.783 -0.473 -0.246
5 C9 C C7 N N N 0 5.179 0.132 -0.409
6 C6 C C4 N N N 0 2.599 0.493 -0.173
7 C5 C C5 N N N 0 -1.088 -1.75 -0.068
8 C4 C C6 N Y N 0 -1.081 -0.318 -0.036
9 C C C8 N Y N 0 -2.279 0.398 0.031
10 CL CL CL1 N N N 0 -3.79 -0.454 0.075
11 C1 C C9 N Y N 0 -1.148 2.412 0.035
12 N N N2 N Y N 0 -2.271 1.716 0.062
13 N2 N N3 N N N 0 1.348 -0.269 -0.138
14 C8 C C10 N N N 0 4.762 -0.48 0.93
15 H1 H H1 N N N 0 0.988 2.371 -0.06
16 H2 H H2 N N N 0 3.585 -1.423 -0.742
17 H3 H H3 N N N 0 2.68 1.1 0.729
18 H4 H H4 N N N 0 2.605 1.141 -1.049
19 H5 H H5 N N N 0 5.899 -0.421 -1.013
20 H6 H H6 N N N 0 5.254 1.218 -0.465
21 H7 H H7 N N N 0 -1.192 3.491 0.062
22 H8 H H8 N N N 0 1.37 -1.238 -0.161
23 H9 H H9 N N N 0 4.563 0.203 1.755
24 H10 H H10 N N N 0 5.209 -1.435 1.207



NQH : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL C CL C sing 1.74 N N
2 N C N C doub 1.32 N Y
3 N C1 N C sing 1.32 N Y
4 C C4 C C sing 1.4 N Y
5 C1 C2 C C doub 1.38 N Y
6 C4 C5 C C sing 1.43 N N
7 C4 C3 C C doub 1.41 N Y
8 C5 N1 C N trip 1.14 N N
9 C2 C3 C C sing 1.39 N Y
10 C3 N2 C N sing 1.39 N N
11 N2 C6 N C sing 1.47 N N
12 C6 C7 C C sing 1.53 N N
13 C8 C7 C C sing 1.53 N N
14 C8 C9 C C sing 1.53 N N
15 C7 C9 C C sing 1.53 N N
16 C2 H1 C H sing 1.08 N N
17 C7 H2 C H sing 1.09 N N
18 C6 H3 C H sing 1.09 N N
19 C6 H4 C H sing 1.09 N N
20 C9 H5 C H sing 1.09 N N
21 C9 H6 C H sing 1.09 N N
22 C1 H7 C H sing 1.08 N N
23 N2 H8 N H sing 0.97 N N
24 C8 H9 C H sing 1.09 N N
25 C8 H10 C H sing 1.09 N N



NQH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NQH 6tog Open in New Window Bound ligand 1 1