Chemical Components in the PDB

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LX6 : Summary

Code

LX6

One-letter code

X

Molecule name

2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
OpenEye OEToolkits 2.0.7 2-azanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Formula

C9 H10 N2 S

Formal charge

0

Molecular weight

178.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1c2CCCCc2sc1N
SMILES CACTVS 3.385 Nc1sc2CCCCc2c1C#N
SMILES OpenEye OEToolkits 2.0.7 C1CCc2c(c(c(s2)N)C#N)C1
Canonical SMILES CACTVS 3.385 Nc1sc2CCCCc2c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CCc2c(c(c(s2)N)C#N)C1

IUPAC InChI

InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2

IUPAC InChI key

ADHVMGAFAKSNOM-UHFFFAOYSA-N
LX6

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-09

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned



LX6 : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 1.057 0.481 0.011
2 C02 C C2 N Y N 0 1.615 -0.767 -0.009
3 C03 C C3 N Y N 0 -0.395 0.462 0.008
4 S04 S S1 N Y N 0 0.407 -1.966 -0.032
5 C05 C C4 N Y N 0 -0.889 -0.781 -0.019
6 C06 C C5 N N N 0 1.828 1.688 0.039
7 N07 N N1 N N N 0 2.439 2.645 0.061
8 N08 N N2 N N N 0 2.975 -1.02 -0.011
9 C09 C C6 N N N 0 -1.264 1.71 0.033
10 C10 C C7 N N N 0 -2.368 -1.113 -0.03
11 C11 C C8 N N N 0 -2.681 1.332 -0.405
12 C12 C C9 N N N 0 -3.155 0.128 0.4
13 H1 H H1 N N N 0 3.606 -0.283 0.003
14 H2 H H2 N N N 0 3.298 -1.935 -0.026
15 H6 H H6 N N N 0 -4.218 -0.036 0.226
16 H3 H H3 N N N 0 -1.29 2.117 1.044
17 H4 H H4 N N N 0 -2.67 -1.406 -1.036
18 H5 H H5 N N N 0 -3.352 2.174 -0.233
19 H7 H H7 N N N 0 -0.854 2.454 -0.65
20 H8 H H8 N N N 0 -2.565 -1.93 0.665
21 H10 H H10 N N N 0 -2.983 0.319 1.46
22 H9 H H9 N N N 0 -2.679 1.079 -1.465



LX6 : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N08 C02 N C sing 1.38 N N
2 S04 C02 S C sing 1.7 N Y
3 S04 C05 S C sing 1.76 N Y
4 C02 C01 C C doub 1.37 N Y
5 C05 C10 C C sing 1.52 N N
6 C05 C03 C C doub 1.34 N Y
7 C10 C12 C C sing 1.53 N N
8 C01 C03 C C sing 1.45 N Y
9 C01 C06 C C sing 1.43 N N
10 C03 C09 C C sing 1.52 N N
11 C12 C11 C C sing 1.52 N N
12 C06 N07 C N trip 1.14 N N
13 C11 C09 C C sing 1.53 N N
14 N08 H1 N H sing 0.97 N N
15 N08 H2 N H sing 0.97 N N
16 C09 H3 C H sing 1.09 N N
17 C10 H4 C H sing 1.09 N N
18 C11 H5 C H sing 1.09 N N
19 C12 H6 C H sing 1.09 N N
20 C09 H7 C H sing 1.09 N N
21 C10 H8 C H sing 1.09 N N
22 C11 H9 C H sing 1.09 N N
23 C12 H10 C H sing 1.09 N N



LX6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LX6 7u8h Open in New Window Bound ligand 2 1