Chemical Components in the PDB

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T8V : Summary

Code

T8V

One-letter code

X

Molecule name

N-(2-chloropyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-chloropyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(2-chloranylpyridin-3-yl)ethanamide

Formula

C7 H7 Cl N2 O

Formal charge

0

Molecular weight

170.596 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cccc(c1Cl)NC(C)=O
SMILES CACTVS 3.385 CC(=O)Nc1cccnc1Cl
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cccnc1Cl
Canonical SMILES CACTVS 3.385 CC(=O)Nc1cccnc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cccnc1Cl

IUPAC InChI

InChI=1S/C7H7ClN2O/c1-5(11)10-6-3-2-4-9-7(6)8/h2-4H,1H3,(H,10,11)

IUPAC InChI key

KWZIDENWDCKKPW-UHFFFAOYSA-N
T8V

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned



T8V : 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 N1 N N1 N Y N 0 -2.344 -0.225 -0.159
2 C4 C C1 N Y N 0 -1.263 -2.294 0.118
3 C C C4 N N N 0 3.614 0.696 0.048
4 C5 C C2 N Y N 0 -2.401 -1.542 -0.108
5 C6 C C3 N Y N 0 -1.21 0.428 0.0
6 N N N2 N N N 0 1.18 0.437 0.4
7 O O O1 N N N 0 2.344 -1.208 -0.527
8 C1 C C5 N N N 0 2.335 -0.094 -0.047
9 C2 C C6 N Y N 0 -0.023 -0.259 0.231
10 C3 C C7 N Y N 0 -0.049 -1.649 0.291
11 CL1 CL CL1 N N N 0 -1.198 2.162 -0.079
12 H4 H H1 N N N 0 -1.32 -3.371 0.158
13 H5 H H2 N N N 0 -3.35 -2.04 -0.243
14 H2 H H3 N N N 0 1.182 1.302 0.839
15 H H H4 N N N 0 3.41 1.665 0.503
16 H6 H H5 N N N 0 4.333 0.152 0.661
17 H3 H H7 N N N 0 0.856 -2.212 0.469
18 H1 H H6 N N N 0 4.026 0.843 -0.95



T8V : 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 C1 C C C sing 1.51 N N
2 C1 O C O doub 1.21 N N
3 N C1 N C sing 1.35 N N
4 C2 N C N sing 1.4 N N
5 C3 C2 C C doub 1.39 N Y
6 C4 C3 C C sing 1.39 N Y
7 C5 C4 C C doub 1.38 N Y
8 N1 C5 N C sing 1.32 N Y
9 C6 N1 C N doub 1.32 N Y
10 C6 C2 C C sing 1.39 N Y
11 CL1 C6 CL C sing 1.74 N N
12 C4 H4 C H sing 1.08 N N
13 C5 H5 C H sing 1.08 N N
14 N H2 N H sing 0.97 N N
15 C H C H sing 1.09 N N
16 C H6 C H sing 1.09 N N
17 C H1 C H sing 1.09 N N
18 C3 H3 C H sing 1.08 N N



T8V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
T8V 5rfz Open in New Window Bound ligand 1 1