Chemical Components in the PDB

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VVT : Summary

Code

VVT

One-letter code

X

Molecule name

6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine
OpenEye OEToolkits 1.9.2 6-chloranyl-3-phenyl-4-pyridin-4-yl-pyridazine

Formula

C15 H10 Cl N3

Formal charge

0

Molecular weight

267.713 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cc(c1ccncc1)c(nn2)c3ccccc3
SMILES CACTVS 3.385 Clc1cc(c2ccncc2)c(nn1)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2c(cc(nn2)Cl)c3ccncc3
Canonical SMILES CACTVS 3.385 Clc1cc(c2ccncc2)c(nn1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2c(cc(nn2)Cl)c3ccncc3

IUPAC InChI

InChI=1S/C15H10ClN3/c16-14-10-13(11-6-8-17-9-7-11)15(19-18-14)12-4-2-1-3-5-12/h1-10H

IUPAC InChI key

FHQYQYMBRPYWIY-UHFFFAOYSA-N
VVT

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-15

Last modified at

2016-07-07

Status

Released

Obsoleted

Not Assigned



VVT : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL7 CL CL1 N N N 0 4.666 -0.094 0.049
2 C3 C C1 N Y N 0 2.972 0.287 0.009
3 N2 N N1 N Y N 0 2.582 1.544 -0.094
4 N1 N N2 N Y N 0 1.345 1.883 -0.134
5 C4 C C2 N Y N 0 2.033 -0.731 0.078
6 C5 C C3 N Y N 0 0.681 -0.377 0.041
7 C8 C C4 N Y N 0 -0.383 -1.407 0.11
8 C18 C C5 N Y N 0 -0.355 -2.527 -0.727
9 C17 C C6 N Y N 0 -1.366 -3.461 -0.628
10 N16 N N3 N Y N 0 -2.348 -3.308 0.239
11 C15 C C7 N Y N 0 -2.411 -2.267 1.047
12 C14 C C8 N Y N 0 -1.439 -1.288 1.019
13 C C C9 N Y N 0 0.366 0.99 -0.075
14 C6 C C10 N Y N 0 -1.049 1.429 -0.124
15 C13 C C11 N Y N 0 -1.43 2.63 0.472
16 C12 C C12 N Y N 0 -2.749 3.033 0.423
17 C11 C C13 N Y N 0 -3.692 2.248 -0.216
18 C10 C C14 N Y N 0 -3.319 1.055 -0.81
19 C9 C C15 N Y N 0 -2.002 0.644 -0.772
20 H1 H H1 N N N 0 2.337 -1.764 0.157
21 H2 H H2 N N N 0 0.445 -2.658 -1.44
22 H3 H H3 N N N 0 -1.353 -4.329 -1.271
23 H4 H H4 N N N 0 -3.234 -2.181 1.742
24 H5 H H5 N N N 0 -1.498 -0.438 1.683
25 H6 H H6 N N N 0 -0.695 3.243 0.972
26 H7 H H7 N N N 0 -3.046 3.963 0.884
27 H8 H H8 N N N 0 -4.723 2.568 -0.252
28 H9 H H9 N N N 0 -4.06 0.447 -1.307
29 H10 H H10 N N N 0 -1.712 -0.287 -1.236



VVT : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C11 C C doub 1.38 N Y
2 C10 C9 C C sing 1.38 N Y
3 C11 C12 C C sing 1.38 N Y
4 C9 C6 C C doub 1.39 N Y
5 C12 C13 C C doub 1.38 N Y
6 C6 C13 C C sing 1.39 N Y
7 C6 C C C sing 1.48 N N
8 N1 C N C doub 1.33 N Y
9 N1 N2 N N sing 1.28 N Y
10 C C5 C C sing 1.41 N Y
11 N2 C3 N C doub 1.32 N Y
12 C14 C15 C C doub 1.38 N Y
13 C14 C8 C C sing 1.4 N Y
14 C15 N16 C N sing 1.32 N Y
15 C5 C8 C C sing 1.48 N N
16 C5 C4 C C doub 1.4 N Y
17 C8 C18 C C doub 1.4 N Y
18 C3 C4 C C sing 1.39 N Y
19 C3 CL7 C CL sing 1.74 N N
20 N16 C17 N C doub 1.32 N Y
21 C18 C17 C C sing 1.38 N Y
22 C4 H1 C H sing 1.08 N N
23 C18 H2 C H sing 1.08 N N
24 C17 H3 C H sing 1.08 N N
25 C15 H4 C H sing 1.08 N N
26 C14 H5 C H sing 1.08 N N
27 C13 H6 C H sing 1.08 N N
28 C12 H7 C H sing 1.08 N N
29 C11 H8 C H sing 1.08 N N
30 C10 H9 C H sing 1.08 N N
31 C9 H10 C H sing 1.08 N N



VVT : Used in PDB Entries

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