Chemical Components in the PDB

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YSO : Summary

Code

YSO

One-letter code

X

Molecule name

3-AMINO-1H-INDAZOLE-4-CARBONITRILE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-amino-1H-indazole-4-carbonitrile
OpenEye OEToolkits 1.9.2 3-azanyl-1H-indazole-4-carbonitrile

Formula

C8 H6 N4

Formal charge

0

Molecular weight

158.16 Da

SMILES

TypeProgramVersionDescriptor
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
YSO

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

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

Status

Released

Obsoleted

Not Assigned



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 C5 C C5 N Y N 0 0.143 -0.151 0.0060
2 CAB C CAB N Y N 0 -0.735 2.103 -0.0010
3 CAC C CAC N Y N 0 -0.959 0.73 0.0
4 CAD C CAD N Y N 0 0.558 2.6 -0.0010
5 CAE C CAE N Y N 0 0.278 -1.605 0.0
6 CAH C CAH N Y N 0 1.45 0.369 0.0
7 CAK C CAK N N N 0 -2.296 0.215 0.0
8 CAL C CAL N Y N 0 1.642 1.749 0.0
9 HAB H HAB N N N 0 -1.573 2.784 -0.0020
10 HAD H HAD N N N 0 0.718 3.668 -0.0010
11 HAI1 H HAI1 N N N 0 -0.578 -3.481 -0.0010
12 HAI2 H HAI2 N N N 0 -1.69 -2.222 -0.0010
13 HAL H HAL N N N 0 2.643 2.153 0.0
14 HAM H HAM N N N 0 3.272 -0.653 -0.0010
15 NAA N NAA N N N 0 -3.356 -0.192 0.0
16 NAI N NAI N N N 0 -0.771 -2.531 -0.0010
17 NAJ N NAJ N Y N 0 1.555 -1.886 -0.0010
18 NAM N NAM N Y N 0 2.303 -0.704 -0.0010



YSO : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAK NAA C N trip 1.14 N N
2 CAK CAC C C sing 1.43 N N
3 CAC CAB C C sing 1.39 N Y
4 CAC C5 C C doub 1.41 N Y
5 CAB CAD C C doub 1.39 N Y
6 CAD CAL C C sing 1.38 N Y
7 CAL CAH C C doub 1.39 N Y
8 CAH NAM C N sing 1.37 N Y
9 CAH C5 C C sing 1.41 N Y
10 NAM NAJ N N sing 1.4 N Y
11 NAJ CAE N C doub 1.31 N Y
12 CAE NAI C N sing 1.4 N N
13 CAE C5 C C sing 1.46 N Y
14 CAB HAB C H sing 1.08 N N
15 CAD HAD C H sing 1.08 N N
16 CAL HAL C H sing 1.08 N N
17 NAM HAM N H sing 0.97 N N
18 NAI HAI1 N H sing 0.97 N N
19 NAI HAI2 N H sing 0.97 N N



YSO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
YSO 3zly Open in New Window Bound ligand 1 1