Chemical Components in the PDB

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YEZ : Summary

Code

YEZ

One-letter code

X

Molecule name

[1]benzofuro[2,3-d]pyridazin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 [1]benzofuro[2,3-d]pyridazin-4(3H)-one
OpenEye OEToolkits 2.0.7 3~{H}-[1]benzofuro[2,3-d]pyridazin-4-one

Formula

C10 H6 N2 O2

Formal charge

0

Molecular weight

186.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NN=Cc2c3ccccc3oc21
SMILES CACTVS 3.385 O=C1NN=Cc2c1oc3ccccc23
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c(o2)C(=O)NN=C3
Canonical SMILES CACTVS 3.385 O=C1NN=Cc2c1oc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c(o2)C(=O)NN=C3

IUPAC InChI

InChI=1S/C10H6N2O2/c13-10-9-7(5-11-12-10)6-3-1-2-4-8(6)14-9/h1-5H,(H,12,13)

IUPAC InChI key

JPYPDSHHTRFKAI-UHFFFAOYSA-N
YEZ

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-26

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned



YEZ : Atoms of Molecule

Total Number of Atoms: 20
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 2.516 -1.693 0.0
2 C4 C C1 N Y N 0 -2.177 -1.411 0.0
3 C5 C C2 N Y N 0 -3.458 -0.903 0.0
4 C6 C C3 N Y N 0 -3.664 0.468 0.0
5 C7 C C4 N Y N 0 -2.596 1.339 0.0
6 C8 C C5 N Y N 0 -1.296 0.847 0.0
7 O O O1 N N N 0 2.836 1.796 0.0
8 C C C6 N N N 0 2.322 0.689 0.0
9 C9 C C7 N Y N 0 0.914 0.555 0.001
10 C2 C C8 N Y N 0 0.37 -0.726 0.001
11 C1 C C9 N N N 0 1.221 -1.85 0.0
12 N N N2 N N N 0 3.091 -0.418 0.0
13 O1 O O2 N Y N 0 -0.09 1.454 0.0
14 C3 C C10 N Y N 0 -1.089 -0.542 0.0
15 H2 H H1 N N N 0 -2.018 -2.48 0.001
16 H3 H H2 N N N 0 -4.304 -1.575 -0.001
17 H4 H H3 N N N 0 -4.671 0.858 -0.001
18 H5 H H4 N N N 0 -2.769 2.405 0.0
19 H1 H H5 N N N 0 0.8 -2.844 0.0
20 H H H6 N N N 0 4.057 -0.329 0.0



YEZ : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C O C O doub 1.22 N N
2 C N C N sing 1.35 N N
3 N N1 N N sing 1.4 N N
4 N1 C1 N C doub 1.3 N N
5 C1 C2 C C sing 1.41 N N
6 C2 C3 C C sing 1.47 N Y
7 C3 C4 C C sing 1.39 N Y
8 C4 C5 C C doub 1.38 N Y
9 C5 C6 C C sing 1.39 N Y
10 C6 C7 C C doub 1.38 N Y
11 C7 C8 C C sing 1.39 N Y
12 C3 C8 C C doub 1.4 N Y
13 C8 O1 C O sing 1.35 N Y
14 O1 C9 O C sing 1.35 N Y
15 C9 C C C sing 1.41 N N
16 C2 C9 C C doub 1.39 N Y
17 C4 H2 C H sing 1.08 N N
18 C5 H3 C H sing 1.08 N N
19 C6 H4 C H sing 1.08 N N
20 C7 H5 C H sing 1.08 N N
21 C1 H1 C H sing 1.08 N N
22 N H N H sing 0.97 N N



YEZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
YEZ 7ftb Open in New Window Bound ligand 1 1