Chemical Components in the PDB

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N6F : Summary

Code

N6F

One-letter code

X

Molecule name

(2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide

Formula

C16 H16 Cl N3 O2

Formal charge

0

Molecular weight

317.77 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cnccc1NC(C)=O)C(C)c1cccc(Cl)c1
SMILES CACTVS 3.385 C[CH](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@H](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C

IUPAC InChI

InChI=1S/C16H16ClN3O2/c1-10(12-4-3-5-13(17)8-12)16(22)20-15-9-18-7-6-14(15)19-11(2)21/h3-10H,1-2H3,(H,20,22)(H,18,19,21)/t10-/m0/s1

IUPAC InChI key

YRFAWMIACMUIGK-JTQLQIEISA-N
N6F

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



N6F : Atoms of Molecule

Total Number of Atoms: 38
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 -2.199 -2.883 -0.276
2 C4 C C1 N Y N 0 -1.408 -1.853 -0.04
3 C5 C C2 N Y N 0 -3.494 -2.737 -0.478
4 C6 C C3 N Y N 0 -4.081 -1.488 -0.451
5 C7 C C4 N Y N 0 -3.287 -0.371 -0.207
6 C8 C C5 N N N 0 -5.149 1.07 0.12
7 C10 C C6 N Y N 0 2.574 1.221 -0.074
8 C13 C C7 N Y N 0 5.147 0.591 -0.87
9 C15 C C8 N Y N 0 3.191 0.087 0.419
10 CL CL CL1 N N N 0 5.253 -1.654 0.639
11 C14 C C9 N Y N 0 4.478 -0.229 0.021
12 C12 C C10 N Y N 0 4.529 1.725 -1.363
13 C11 C C11 N Y N 0 3.243 2.04 -0.965
14 C1 C C12 S N N 0 1.17 1.562 0.354
15 C C C13 N N N 0 1.133 1.757 1.871
16 C2 C C14 N N N 0 0.241 0.44 -0.031
17 O O O1 N N N 0 0.676 -0.541 -0.598
18 N N N2 N N N 0 -1.074 0.525 0.254
19 C3 C C15 N Y N 0 -1.917 -0.566 0.003
20 N2 N N3 N N N 0 -3.843 0.91 -0.172
21 C9 C C16 N N N 0 -5.778 2.437 0.037
22 O1 O O2 N N N 0 -5.818 0.114 0.451
23 H1 H H1 N N N 0 -0.352 -2.016 0.12
24 H2 H H2 N N N 0 -4.104 -3.608 -0.667
25 H3 H H3 N N N 0 -5.142 -1.378 -0.619
26 H4 H H4 N N N 0 6.151 0.346 -1.181
27 H5 H H5 N N N 0 2.668 -0.553 1.115
28 H6 H H6 N N N 0 5.05 2.365 -2.059
29 H7 H H7 N N N 0 2.76 2.927 -1.349
30 H8 H H8 N N N 0 0.853 2.481 -0.138
31 H9 H H9 N N N 0 1.805 2.569 2.15
32 H10 H H10 N N N 0 0.117 2.003 2.181
33 H11 H H11 N N N 0 1.45 0.837 2.364
34 H12 H H12 N N N 0 -1.436 1.341 0.633
35 H13 H H13 N N N 0 -3.289 1.685 -0.357
36 H14 H H14 N N N 0 -5.027 3.164 -0.274
37 H15 H H15 N N N 0 -6.589 2.42 -0.691
38 H16 H H16 N N N 0 -6.172 2.717 1.014



N6F : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C5 N C doub 1.32 N Y
2 N1 C4 N C sing 1.32 N Y
3 C5 C6 C C sing 1.38 N Y
4 C4 C3 C C doub 1.38 N Y
5 C6 C7 C C doub 1.39 N Y
6 C3 C7 C C sing 1.4 N Y
7 C3 N C N sing 1.4 N N
8 C7 N2 C N sing 1.4 N N
9 N C2 N C sing 1.35 N N
10 CL C14 CL C sing 1.74 N N
11 O C2 O C doub 1.21 N N
12 O1 C8 O C doub 1.21 N N
13 C2 C1 C C sing 1.51 N N
14 N2 C8 N C sing 1.35 N N
15 C8 C9 C C sing 1.51 N N
16 C15 C14 C C doub 1.38 N Y
17 C15 C10 C C sing 1.38 N Y
18 C14 C13 C C sing 1.38 N Y
19 C1 C10 C C sing 1.51 N N
20 C1 C C C sing 1.53 N N
21 C10 C11 C C doub 1.38 N Y
22 C13 C12 C C doub 1.38 N Y
23 C11 C12 C C sing 1.38 N Y
24 C4 H1 C H sing 1.08 N N
25 C5 H2 C H sing 1.08 N N
26 C6 H3 C H sing 1.08 N N
27 C13 H4 C H sing 1.08 N N
28 C15 H5 C H sing 1.08 N N
29 C12 H6 C H sing 1.08 N N
30 C11 H7 C H sing 1.08 N N
31 C1 H8 C H sing 1.09 N N
32 C H9 C H sing 1.09 N N
33 C H10 C H sing 1.09 N N
34 C H11 C H sing 1.09 N N
35 N H12 N H sing 0.97 N N
36 N2 H13 N H sing 0.97 N N
37 C9 H14 C H sing 1.09 N N
38 C9 H15 C H sing 1.09 N N
39 C9 H16 C H sing 1.09 N N



N6F : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
N6F 7gea Open in New Window Bound ligand 1 1