Chemical Components in the PDB

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0FN : Summary

Code

0FN

One-letter code

X

Molecule name

1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile
OpenEye OEToolkits 1.7.6 1,3-bis(oxidanylidene)indene-2-carbonitrile

Formula

C10 H5 N O2

Formal charge

0

Molecular weight

171.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1ccccc1C(=O)C2C#N
SMILES CACTVS 3.370 O=C1C(C#N)C(=O)c2ccccc12
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)C(C2=O)C#N
Canonical SMILES CACTVS 3.370 O=C1C(C#N)C(=O)c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)C(C2=O)C#N

IUPAC InChI

InChI=1S/C10H5NO2/c11-5-8-9(12)6-3-1-2-4-7(6)10(8)13/h1-4,8H

IUPAC InChI key

GKEKUQYTCADDSQ-UHFFFAOYSA-N
0FN

wwPDB Information

Atom count

18 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-04

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned



0FN : 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 OAH O OAH N N N 0 -0.988 -2.369 0.468
2 CAC C CAC N N N 0 -0.652 -1.206 0.398
3 CAD C CAD N Y N 0 0.704 -0.704 0.115
4 CAK C CAK N Y N 0 1.896 -1.39 -0.135
5 CAL C CAL N Y N 0 3.06 -0.688 -0.379
6 CAM C CAM N Y N 0 3.058 0.696 -0.378
7 CAJ C CAJ N Y N 0 1.891 1.393 -0.133
8 CAE C CAE N Y N 0 0.702 0.704 0.115
9 CAB C CAB N N N 0 -0.656 1.202 0.4
10 OAI O OAI N N N 0 -0.995 2.363 0.472
11 CAA C CAA N N N 0 -1.548 -0.004 0.579
12 CAF C CAF N N N 0 -2.618 0.0 -0.433
13 NAG N NAG N N N 0 -3.443 0.004 -1.213
14 H1 H H1 N N N 0 1.906 -2.469 -0.137
15 H2 H H2 N N N 0 3.979 -1.223 -0.571
16 H3 H H3 N N N 0 3.975 1.234 -0.569
17 H4 H H4 N N N 0 1.898 2.473 -0.133
18 H5 H H5 N N N 0 -1.978 -0.009 1.58



0FN : 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 OAI CAB O C doub 1.21 N N
2 CAJ CAM C C doub 1.38 N Y
3 CAJ CAE C C sing 1.4 N Y
4 CAM CAL C C sing 1.38 N Y
5 CAB CAE C C sing 1.47 N N
6 CAB CAA C C sing 1.51 N N
7 CAE CAD C C doub 1.41 N Y
8 CAL CAK C C doub 1.38 N Y
9 CAA CAF C C sing 1.47 N N
10 CAA CAC C C sing 1.51 N N
11 CAF NAG C N trip 1.14 N N
12 CAD CAK C C sing 1.4 N Y
13 CAD CAC C C sing 1.47 N N
14 CAC OAH C O doub 1.21 N N
15 CAK H1 C H sing 1.08 N N
16 CAL H2 C H sing 1.08 N N
17 CAM H3 C H sing 1.08 N N
18 CAJ H4 C H sing 1.08 N N
19 CAA H5 C H sing 1.09 N N



0FN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0FN 3vbw Open in New Window Bound ligand 1 1