Chemical Components in the PDB

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QFU : Summary

Code

QFU

One-letter code

X

Molecule name

2-(3-cyanophenyl)-N-(isoquinolin-4-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-cyanophenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(3-cyanophenyl)-~{N}-isoquinolin-4-yl-ethanamide

Formula

C18 H13 N3 O

Formal charge

0

Molecular weight

287.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 O=C(Cc1cccc(c1)C#N)Nc2cncc3ccccc23
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N
Canonical SMILES CACTVS 3.385 O=C(Cc1cccc(c1)C#N)Nc2cncc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N

IUPAC InChI

InChI=1S/C18H13N3O/c19-10-14-5-3-4-13(8-14)9-18(22)21-17-12-20-11-15-6-1-2-7-16(15)17/h1-8,11-12H,9H2,(H,21,22)

IUPAC InChI key

BVFDAXUESDGGQS-UHFFFAOYSA-N
QFU

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-18

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



QFU : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 0.919 0.141 1.118
2 C4 C C1 N Y N 0 -4.669 1.578 0.682
3 C5 C C2 N Y N 0 -5.26 0.664 -0.165
4 C6 C C3 N Y N 0 -4.62 -0.547 -0.435
5 C7 C C4 N N N 0 -5.227 -1.501 -1.314
6 C8 C C5 N Y N 0 -3.385 -0.825 0.156
7 C10 C C6 N Y N 0 1.804 1.618 -0.573
8 C13 C C7 N Y N 0 5.378 -0.469 -0.763
9 C15 C C8 N Y N 0 4.577 -1.985 0.915
10 C17 C C9 N Y N 0 3.158 -0.203 0.203
11 N N N2 N N N 0 -5.708 -2.257 -2.012
12 C3 C C10 N Y N 0 -3.443 1.3 1.26
13 C2 C C11 N Y N 0 -2.806 0.099 1.002
14 C1 C C12 N N N 0 -1.474 -0.199 1.64
15 C C C13 N N N 0 -0.367 0.299 0.748
16 O O O1 N N N 0 -0.633 0.841 -0.304
17 C9 C C14 N Y N 0 1.947 0.523 0.252
18 C16 C C15 N Y N 0 3.388 -1.326 1.007
19 C14 C C16 N Y N 0 5.568 -1.557 0.033
20 C12 C C17 N Y N 0 4.165 0.234 -0.696
21 C11 C C18 N Y N 0 3.911 1.357 -1.5
22 N2 N N3 N Y N 0 2.766 1.992 -1.404
23 H1 H H1 N N N 0 1.132 -0.235 1.987
24 H2 H H2 N N N 0 -5.163 2.516 0.892
25 H3 H H3 N N N 0 -6.215 0.884 -0.619
26 H4 H H4 N N N 0 -2.885 -1.76 -0.048
27 H5 H H5 N N N 0 0.883 2.182 -0.546
28 H6 H H6 N N N 0 6.155 -0.149 -1.441
29 H7 H H7 N N N 0 4.754 -2.852 1.535
30 H8 H H8 N N N 0 -2.985 2.019 1.923
31 H9 H H9 N N N 0 -1.415 0.302 2.607
32 H10 H H10 N N N 0 -1.371 -1.275 1.782
33 H11 H H11 N N N 0 2.628 -1.668 1.694
34 H12 H H12 N N N 0 6.501 -2.098 -0.02
35 H13 H H13 N N N 0 4.661 1.702 -2.196



QFU : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 C14 C C doub 1.36 N Y
2 C13 C12 C C sing 1.4 N Y
3 C11 C12 C C doub 1.4 N Y
4 C11 N2 C N sing 1.31 N Y
5 C14 C15 C C sing 1.39 N Y
6 C12 C17 C C sing 1.42 N Y
7 N2 C10 N C doub 1.33 N Y
8 C15 C16 C C doub 1.36 N Y
9 C17 C16 C C sing 1.4 N Y
10 C17 C9 C C doub 1.41 N Y
11 C10 C9 C C sing 1.38 N Y
12 C9 N1 C N sing 1.4 N N
13 N1 C N C sing 1.35 N N
14 C C1 C C sing 1.51 N N
15 C O C O doub 1.21 N N
16 C1 C2 C C sing 1.51 N N
17 C2 C8 C C doub 1.38 N Y
18 C2 C3 C C sing 1.38 N Y
19 C8 C6 C C sing 1.4 N Y
20 C3 C4 C C doub 1.38 N Y
21 C6 C7 C C sing 1.43 N N
22 C6 C5 C C doub 1.4 N Y
23 C7 N C N trip 1.14 N N
24 C4 C5 C C sing 1.38 N Y
25 N1 H1 N H sing 0.97 N N
26 C4 H2 C H sing 1.08 N N
27 C5 H3 C H sing 1.08 N N
28 C8 H4 C H sing 1.08 N N
29 C10 H5 C H sing 1.08 N N
30 C13 H6 C H sing 1.08 N N
31 C15 H7 C H sing 1.08 N N
32 C3 H8 C H sing 1.08 N N
33 C1 H9 C H sing 1.09 N N
34 C1 H10 C H sing 1.09 N N
35 C16 H11 C H sing 1.08 N N
36 C14 H12 C H sing 1.08 N N
37 C11 H13 C H sing 1.08 N N



QFU : Used in PDB Entries

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