Chemical Components in the PDB

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SVT : Summary

Code

SVT

One-letter code

X

Molecule name

5-methoxy-1~{H}-indazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-methoxy-1~{H}-indazole

Formula

C8 H8 N2 O

Formal charge

0

Molecular weight

148.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2[nH]ncc2c1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)cn[nH]2
Canonical SMILES CACTVS 3.385 COc1ccc2[nH]ncc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)cn[nH]2

IUPAC InChI

InChI=1S/C8H8N2O/c1-11-7-2-3-8-6(4-7)5-9-10-8/h2-5H,1H3,(H,9,10)

IUPAC InChI key

GZWWDKIVVTXLFL-UHFFFAOYSA-N
SVT

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-02

Last modified at

2020-12-04

Status

Released

Obsoleted

Not Assigned



SVT : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -1.421 0.301 -0.004
2 C2 C C2 N Y N 0 -1.203 -1.076 -0.004
3 C3 C C3 N Y N 0 0.065 -1.582 -0.002
4 C7 C C4 N Y N 0 2.274 1.286 0.001
5 C C C5 N N N 0 -3.751 -0.176 0.005
6 O O O1 N N N 0 -2.692 0.784 0.001
7 C6 C C6 N Y N 0 -0.356 1.176 -0.002
8 C5 C C7 N Y N 0 0.95 0.671 -0.001
9 N N N1 N Y N 0 3.157 0.329 0.001
10 N1 N N2 N Y N 0 2.518 -0.915 0.003
11 C4 C C8 N Y N 0 1.16 -0.721 0.0
12 H1 H H1 N N N 0 -2.046 -1.75 -0.005
13 H2 H H2 N N N 0 0.219 -2.651 -0.002
14 H3 H H3 N N N 0 2.483 2.345 -0.001
15 H4 H H4 N N N 0 -3.678 -0.801 -0.885
16 H5 H H5 N N N 0 -3.672 -0.8 0.895
17 H6 H H6 N N N 0 -4.71 0.341 0.008
18 H7 H H7 N N N 0 -0.527 2.242 -0.002
19 H8 H H8 N N N 0 2.964 -1.777 0.004



SVT : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C O C O sing 1.43 N N
2 O C1 O C sing 1.36 N N
3 C1 C2 C C sing 1.39 N Y
4 C1 C6 C C doub 1.38 N Y
5 C2 C3 C C doub 1.37 N Y
6 C6 C5 C C sing 1.4 N Y
7 C3 C4 C C sing 1.39 N Y
8 C5 C4 C C doub 1.41 N Y
9 C5 C7 C C sing 1.46 N Y
10 C4 N1 C N sing 1.37 N Y
11 C7 N C N doub 1.3 N Y
12 N1 N N N sing 1.4 N Y
13 C2 H1 C H sing 1.08 N N
14 C3 H2 C H sing 1.08 N N
15 C7 H3 C H sing 1.08 N N
16 C H4 C H sing 1.09 N N
17 C H5 C H sing 1.09 N N
18 C H6 C H sing 1.09 N N
19 C6 H7 C H sing 1.08 N N
20 N1 H8 N H sing 0.97 N N



SVT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SVT 7b44 Open in New Window Bound ligand 1 1