Chemical Components in the PDB

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QC3 : Summary

Code

QC3

One-letter code

X

Molecule name

(3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one
OpenEye OEToolkits 2.0.7 (3~{S})-3-(3-chlorophenyl)-1-isoquinolin-4-yl-pyrrolidin-2-one

Formula

C19 H15 Cl N2 O

Formal charge

0

Molecular weight

322.788 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)C1CCN(c2cncc3ccccc23)C1=O
SMILES CACTVS 3.385 Clc1cccc(c1)[CH]2CCN(C2=O)c3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3CCC(C3=O)c4cccc(c4)Cl
Canonical SMILES CACTVS 3.385 Clc1cccc(c1)[C@@H]2CCN(C2=O)c3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl

IUPAC InChI

InChI=1S/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m0/s1

IUPAC InChI key

RNKBROMGPBKNFK-KRWDZBQOSA-N
QC3

wwPDB Information

Atom count

38 (23 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



QC3 : 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 4.294 -1.937 -0.938
2 C4 C C1 N Y N 0 -2.319 -0.222 0.372
3 C5 C C2 N Y N 0 -3.588 -0.607 -0.018
4 C6 C C3 S N N 0 -1.27 -1.265 0.66
5 C7 C C4 N N N 0 -0.744 -1.118 2.106
6 C8 C C5 N N N 0 0.751 -1.467 1.934
7 C10 C C6 N Y N 0 2.363 -0.993 0.038
8 C13 C C7 N Y N 0 4.301 0.374 -0.484
9 C15 C C8 N Y N 0 4.29 2.717 -0.014
10 C17 C C9 N Y N 0 2.345 1.421 0.524
11 O O O1 N N N 0 -0.077 -0.797 -1.394
12 C9 C C10 N N N 0 -0.05 -1.042 -0.206
13 C3 C C11 N Y N 0 -2.01 1.121 0.493
14 C2 C C12 N Y N 0 -2.97 2.078 0.224
15 C1 C C13 N Y N 0 -4.24 1.694 -0.166
16 C C C14 N Y N 0 -4.549 0.351 -0.288
17 CL CL CL1 N N N 0 -6.142 -0.132 -0.779
18 N N N2 N N N 0 1.068 -1.153 0.536
19 C18 C C15 N Y N 0 2.984 0.274 0.035
20 C16 C C16 N Y N 0 2.996 2.617 0.494
21 C14 C C17 N Y N 0 4.942 1.623 -0.498
22 C12 C C18 N Y N 0 4.925 -0.787 -0.968
23 C11 C C19 N Y N 0 3.065 -2.07 -0.462
24 H1 H H1 N N N 0 -3.829 -1.655 -0.113
25 H2 H H2 N N N 0 -1.674 -2.265 0.5
26 H3 H H3 N N N 0 -0.868 -0.097 2.465
27 H4 H H4 N N N 0 -1.236 -1.826 2.774
28 H5 H H5 N N N 0 1.358 -0.857 2.604
29 H6 H H6 N N N 0 0.919 -2.526 2.131
30 H7 H H7 N N N 0 4.784 3.678 -0.025
31 H8 H H8 N N N 0 1.342 1.357 0.92
32 H9 H H9 N N N 0 -1.019 1.421 0.798
33 H13 H H13 N N N 0 5.944 1.717 -0.888
34 H10 H H10 N N N 0 -2.729 3.126 0.319
35 H11 H H11 N N N 0 -4.99 2.442 -0.376
36 H12 H H12 N N N 0 2.503 3.501 0.872
37 H14 H H14 N N N 0 5.927 -0.733 -1.367
38 H15 H H15 N N N 0 2.601 -3.046 -0.466



QC3 : Chemical Bonds

Total Number of Bonds: 41
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 C15 C C doub 1.36 N Y
2 C14 C13 C C sing 1.4 N Y
3 C15 C16 C C sing 1.39 N Y
4 C12 C13 C C doub 1.4 N Y
5 C12 N1 C N sing 1.31 N Y
6 C13 C18 C C sing 1.42 N Y
7 N1 C11 N C doub 1.32 N Y
8 C16 C17 C C doub 1.36 N Y
9 C18 C17 C C sing 1.4 N Y
10 C18 C10 C C doub 1.41 N Y
11 C11 C10 C C sing 1.38 N Y
12 C8 N C N sing 1.47 N N
13 C8 C7 C C sing 1.54 N N
14 C10 N C N sing 1.4 N N
15 N C9 N C sing 1.35 N N
16 C7 C6 C C sing 1.55 N N
17 C9 C6 C C sing 1.51 N N
18 C9 O C O doub 1.21 N N
19 C6 C4 C C sing 1.51 N N
20 C4 C5 C C doub 1.38 N Y
21 C4 C3 C C sing 1.38 N Y
22 C5 C C C sing 1.38 N Y
23 C3 C2 C C doub 1.38 N Y
24 C CL C CL sing 1.74 N N
25 C C1 C C doub 1.38 N Y
26 C2 C1 C C sing 1.38 N Y
27 C5 H1 C H sing 1.08 N N
28 C6 H2 C H sing 1.09 N N
29 C7 H3 C H sing 1.09 N N
30 C7 H4 C H sing 1.09 N N
31 C8 H5 C H sing 1.09 N N
32 C8 H6 C H sing 1.09 N N
33 C15 H7 C H sing 1.08 N N
34 C17 H8 C H sing 1.08 N N
35 C3 H9 C H sing 1.08 N N
36 C2 H10 C H sing 1.08 N N
37 C1 H11 C H sing 1.08 N N
38 C16 H12 C H sing 1.08 N N
39 C14 H13 C H sing 1.08 N N
40 C12 H14 C H sing 1.08 N N
41 C11 H15 C H sing 1.08 N N



QC3 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
QC3 7gho Open in New Window Bound ligand 2 1
QC3 7gk5 Open in New Window Bound ligand 2 1