|
YSO : Summary
Code
|
YSO
|
One-letter code
|
X
|
Molecule name
|
3-AMINO-1H-INDAZOLE-4-CARBONITRILE
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Systematic names
|
|
Formula
|
C8 H6 N4
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Formal charge
|
0
|
Molecular weight
|
158.16 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
N#Cc1cccc2c1c(nn2)N |
SMILES
|
CACTVS |
3.385 |
Nc1n[nH]c2cccc(C#N)c12 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc(c2c(c1)[nH]nc2N)C#N |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1n[nH]c2cccc(C#N)c12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1cc(c2c(c1)[nH]nc2N)C#N |
|
IUPAC InChI | InChI=1S/C8H6N4/c9-4-5-2-1-3-6-7(5)8(10)12-11-6/h1-3H,(H3,10,11,12) |
IUPAC InChI key | KVXRKRURRSOVSJ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
18 (12 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-02-04
|
Last modified at
|
2014-09-05
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Status
|
Released
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Obsoleted
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Not Assigned
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|
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YSO : Atoms of Molecule
Total Number of Atoms: 18
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAK |
C |
CAK |
N |
N |
N |
0 |
-2.296 |
0.215 |
0.0 |
2 |
NAA |
N |
NAA |
N |
N |
N |
0 |
-3.356 |
-0.192 |
0.0 |
3 |
CAC |
C |
CAC |
N |
Y |
N |
0 |
-0.959 |
0.73 |
0.0 |
4 |
CAB |
C |
CAB |
N |
Y |
N |
0 |
-0.735 |
2.103 |
-0.001 |
5 |
CAD |
C |
CAD |
N |
Y |
N |
0 |
0.558 |
2.6 |
-0.001 |
6 |
CAL |
C |
CAL |
N |
Y |
N |
0 |
1.642 |
1.749 |
0.0 |
7 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
1.45 |
0.369 |
0.0 |
8 |
NAM |
N |
NAM |
N |
Y |
N |
0 |
2.303 |
-0.704 |
-0.001 |
9 |
NAJ |
N |
NAJ |
N |
Y |
N |
0 |
1.555 |
-1.886 |
-0.001 |
10 |
CAE |
C |
CAE |
N |
Y |
N |
0 |
0.278 |
-1.605 |
0.0 |
11 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.143 |
-0.151 |
0.006 |
12 |
NAI |
N |
NAI |
N |
N |
N |
0 |
-0.771 |
-2.531 |
-0.001 |
13 |
HAB |
H |
HAB |
N |
N |
N |
0 |
-1.573 |
2.784 |
-0.002 |
14 |
HAD |
H |
HAD |
N |
N |
N |
0 |
0.718 |
3.668 |
-0.001 |
15 |
HAL |
H |
HAL |
N |
N |
N |
0 |
2.643 |
2.153 |
0.0 |
16 |
HAM |
H |
HAM |
N |
N |
N |
0 |
3.272 |
-0.653 |
-0.001 |
17 |
HAI1 |
H |
HAI1 |
N |
N |
N |
0 |
-0.578 |
-3.481 |
-0.001 |
18 |
HAI2 |
H |
HAI2 |
N |
N |
N |
0 |
-1.69 |
-2.222 |
-0.001 |
YSO : Chemical Bonds
Total Number of Bonds: 19
YSO : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
YSO |
3zly |
Bound ligand
|
1 |
1 |
|