Chemical Components in the PDB

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EQT : Summary

Code

EQT

One-letter code

X

Molecule name

4-chloranyl-1~{H}-indazol-3-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-chloranyl-1~{H}-indazol-3-amine

Formula

C7 H6 Cl N3

Formal charge

0

Molecular weight

167.596 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1n[nH]c2cccc(Cl)c12
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1)Cl)c(n[nH]2)N
Canonical SMILES CACTVS 3.385 Nc1n[nH]c2cccc(Cl)c12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1)Cl)c(n[nH]2)N

IUPAC InChI

InChI=1S/C7H6ClN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)

IUPAC InChI key

QPLXQNVPEHUPTR-UHFFFAOYSA-N
EQT

wwPDB Information

Atom count

17 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-10

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned



EQT : Atoms of Molecule

Total Number of Atoms: 17
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C1 N Y N 0 -0.694 -1.515 -0.0020
2 N4 N N1 N Y N 0 -2.497 -0.226 0.0020
3 C5 C C2 N Y N 0 -1.448 0.655 0.0
4 C6 C C3 N Y N 0 -1.357 2.045 -0.0020
5 C7 C C4 N Y N 0 -0.121 2.649 -0.0040
6 C8 C C5 N Y N 0 1.04 1.887 0.0040
7 C11 C C6 N Y N 0 -0.269 -0.115 0.0
8 N1 N N2 N N N 0 0.147 -2.632 -0.0030
9 N3 N N3 N Y N 0 -2.0 -1.533 0.0030
10 C9 C C7 N Y N 0 0.976 0.522 0.0020
11 CL1 CL CL1 N N N 0 2.435 -0.418 0.0010
12 H12 H H1 N N N 0 -3.436 0.018 0.0030
13 H15 H H2 N N N 0 -2.254 2.647 -0.0020
14 H16 H H3 N N N 0 -0.053 3.727 -0.0060
15 H17 H H4 N N N 0 2.002 2.378 0.0010
16 H14 H H5 N N N 0 1.11 -2.514 -0.0030
17 H13 H H6 N N N 0 -0.233 -3.525 -0.0040



EQT : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N3 N4 N N sing 1.4 N Y
2 N3 C2 N C doub 1.31 N Y
3 N4 C5 N C sing 1.37 N Y
4 C2 N1 C N sing 1.4 N N
5 C2 C11 C C sing 1.46 N Y
6 C5 C6 C C doub 1.39 N Y
7 C5 C11 C C sing 1.41 N Y
8 C6 C7 C C sing 1.38 N Y
9 C11 C9 C C doub 1.4 N Y
10 C7 C8 C C doub 1.39 N Y
11 C9 C8 C C sing 1.37 N Y
12 C9 CL1 C CL sing 1.74 N N
13 N4 H12 N H sing 0.97 N N
14 C6 H15 C H sing 1.08 N N
15 C7 H16 C H sing 1.08 N N
16 C8 H17 C H sing 1.08 N N
17 N1 H14 N H sing 0.97 N N
18 N1 H13 N H sing 0.97 N N



EQT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EQT 6g8x Open in New Window Bound ligand 2 1