Chemical Components in the PDB

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LZ1 : Summary

Code

LZ1

One-letter code

X

Molecule name

1H-indazole

Systematic names

ProgramVersionName
ACDLabs 10.04 1H-indazole
OpenEye OEToolkits 1.5.0 1H-indazole

Formula

C7 H6 N2

Formal charge

0

Molecular weight

118.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2cc1ccccc1n2
SMILES CACTVS 3.341 [nH]1ncc2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cn[nH]2
Canonical SMILES CACTVS 3.341 [nH]1ncc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cn[nH]2

IUPAC InChI

InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)

IUPAC InChI key

BAXOFTOLAUCFNW-UHFFFAOYSA-N
LZ1

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



LZ1 : Atoms of Molecule

Total Number of Atoms: 15
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 26.647 4.43 64.263
2 C2 C C2 N Y N 0 27.329 5.65 64.375
3 C3 C C3 N Y N 0 26.864 6.738 63.64
4 C4 C C4 N Y N 0 25.762 6.612 62.813
5 C5 C C5 N Y N 0 25.103 5.401 62.706
6 C6 C C6 N Y N 0 25.545 4.309 63.426
7 N N N N Y N 0 27.308 3.547 65.078
8 C9 C C9 N Y N 0 28.384 5.413 65.29
9 N2 N N2 N Y N 0 28.364 4.137 65.698
10 H6 H H6 N N N 0 25.034 3.361 63.339
11 H H H N N N 0 27.046 2.59 65.201
12 H3 H H3 N N N 0 27.369 7.69 63.716
13 H9 H H9 N N N 0 29.101 6.154 65.612
14 H4 H H4 N N N 0 25.414 7.464 62.248
15 H5 H H5 N N N 0 24.243 5.309 62.059



LZ1 : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.4 N Y
2 C1 C6 C C doub 1.39 N Y
3 C1 N C N sing 1.37 N Y
4 C2 C3 C C doub 1.39 N Y
5 C2 C9 C C sing 1.42 N Y
6 C3 C4 C C sing 1.38 N Y
7 C4 C5 C C doub 1.38 N Y
8 C5 C6 C C sing 1.38 N Y
9 N N2 N N sing 1.36 N Y
10 C9 N2 C N doub 1.34 N Y
11 C6 H6 C H sing 1.08 N N
12 N H N H sing 1.0 N N
13 C3 H3 C H sing 1.08 N N
14 C9 H9 C H sing 1.08 N N
15 C4 H4 C H sing 1.08 N N
16 C5 H5 C H sing 1.08 N N



LZ1 : Used in PDB Entries

Total Number of PDB Entries: 10
Ligand Code PDB Entry ID Type Total Distinct
LZ1 2vta Open in New Window Bound ligand 1 1
LZ1 3e6i Open in New Window Bound ligand 2 1
LZ1 4b2i Open in New Window Bound ligand 1 1
LZ1 5lk9 Open in New Window Bound ligand 2 1
LZ1 5qur Open in New Window Bound ligand 1 1
LZ1 5qus Open in New Window Bound ligand 1 1
LZ1 5qut Open in New Window Bound ligand 1 1
LZ1 5rvr Open in New Window Bound ligand 1 1
LZ1 7h97 Open in New Window Bound ligand 2 1
LZ1 7o6r Open in New Window Bound ligand 1 1