Chemical Components in the PDB

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QSF : Summary

Code

QSF

One-letter code

X

Molecule name

(3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxamide
OpenEye OEToolkits 2.0.7 (3~{S})-5-chloranyl-~{N}-isoquinolin-4-yl-3-methyl-2-oxidanylidene-1~{H}-indole-3-carboxamide

Formula

C19 H14 Cl N3 O2

Formal charge

0

Molecular weight

351.786 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2c(cc1)NC(=O)C2(C)C(=O)Nc1cncc2ccccc21
SMILES CACTVS 3.385 C[C]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC1(c2cc(ccc2NC1=O)Cl)C(=O)Nc3cncc4c3cccc4
Canonical SMILES CACTVS 3.385 C[C@]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@]1(c2cc(ccc2NC1=O)Cl)C(=O)Nc3cncc4c3cccc4

IUPAC InChI

InChI=1S/C19H14ClN3O2/c1-19(14-8-12(20)6-7-15(14)22-17(19)24)18(25)23-16-10-21-9-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,22,24)(H,23,25)/t19-/m0/s1

IUPAC InChI key

FZPBWXZGXXKTLK-IBGZPJMESA-N
QSF

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-21

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



QSF : Atoms of Molecule

Total Number of Atoms: 39
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 2.992 -2.032 1.731
2 C4 C C1 N Y N 0 2.038 -1.227 1.287
3 C5 C C2 N Y N 0 4.234 -1.964 1.311
4 C6 C C3 N Y N 0 4.604 -1.008 0.352
5 C7 C C4 N Y N 0 5.921 -0.903 -0.124
6 C15 C C8 N Y N 0 -5.004 -0.193 0.644
7 C8 C C5 N Y N 0 6.224 0.043 -1.056
8 C10 C C6 N Y N 0 3.96 0.834 -1.108
9 C13 C C7 N Y N 0 -3.111 1.284 0.755
10 C17 C C9 N Y N 0 -3.076 -0.622 -0.711
11 CL CL CL1 N N N 0 -5.125 -2.379 -0.951
12 C16 C C10 N Y N 0 -4.35 -0.97 -0.296
13 C14 C C11 N Y N 0 -4.393 0.928 1.168
14 C18 C C12 N Y N 0 -2.465 0.495 -0.189
15 N2 N N2 N N N 0 -2.293 2.349 1.135
16 C12 C C13 N N N 0 -1.113 2.338 0.493
17 O1 O O1 N N N 0 -0.212 3.14 0.627
18 C1 C C14 S N N 0 -1.115 1.134 -0.424
19 C C C15 N N N 0 -0.978 1.572 -1.884
20 C2 C C16 N N N 0 -0.008 0.183 -0.05
21 O O O2 N N N 0 -0.273 -0.946 0.306
22 N N N3 N N N 0 1.276 0.586 -0.112
23 C3 C C17 N Y N 0 2.295 -0.254 0.344
24 C11 C C18 N Y N 0 3.612 -0.127 -0.15
25 C9 C C19 N Y N 0 5.248 0.908 -1.546
26 H1 H H1 N N N 0 1.035 -1.335 1.673
27 H2 H H2 N N N 0 4.973 -2.645 1.706
28 H3 H H3 N N N 0 6.688 -1.566 0.248
29 H4 H H4 N N N 0 7.237 0.123 -1.42
30 H5 H H5 N N N 0 3.213 1.51 -1.497
31 H6 H H6 N N N 0 -5.998 -0.464 0.968
32 H7 H H7 N N N 0 -2.562 -1.226 -1.444
33 H8 H H8 N N N 0 -4.91 1.53 1.901
34 H9 H H9 N N N 0 -2.548 3.021 1.787
35 H10 H H10 N N N 0 -0.029 2.091 -2.019
36 H11 H H11 N N N 0 -1.008 0.695 -2.531
37 H12 H H12 N N N 0 -1.798 2.241 -2.141
38 H13 H H13 N N N 0 1.493 1.46 -0.472
39 H14 H H14 N N N 0 5.517 1.649 -2.284



QSF : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C8 C C doub 1.36 N Y
2 C7 C6 C C sing 1.4 N Y
3 C8 C9 C C sing 1.39 N Y
4 C5 C6 C C doub 1.4 N Y
5 C5 N1 C N sing 1.31 N Y
6 C6 C11 C C sing 1.42 N Y
7 N1 C4 N C doub 1.32 N Y
8 C9 C10 C C doub 1.36 N Y
9 C11 C10 C C sing 1.4 N Y
10 C11 C3 C C doub 1.41 N Y
11 C4 C3 C C sing 1.38 N Y
12 C3 N C N sing 1.4 N N
13 N C2 N C sing 1.35 N N
14 C C1 C C sing 1.53 N N
15 C2 C1 C C sing 1.51 N N
16 C2 O C O doub 1.21 N N
17 C1 C12 C C sing 1.51 N N
18 C1 C18 C C sing 1.51 N N
19 O1 C12 O C doub 1.21 N N
20 C12 N2 C N sing 1.34 N N
21 C18 C17 C C doub 1.38 N Y
22 C18 C13 C C sing 1.39 N Y
23 C17 C16 C C sing 1.38 N Y
24 N2 C13 N C sing 1.4 N N
25 C13 C14 C C doub 1.39 N Y
26 C16 CL C CL sing 1.74 N N
27 C16 C15 C C doub 1.38 N Y
28 C14 C15 C C sing 1.38 N Y
29 C4 H1 C H sing 1.08 N N
30 C5 H2 C H sing 1.08 N N
31 C7 H3 C H sing 1.08 N N
32 C8 H4 C H sing 1.08 N N
33 C10 H5 C H sing 1.08 N N
34 C15 H6 C H sing 1.08 N N
35 C17 H7 C H sing 1.08 N N
36 C14 H8 C H sing 1.08 N N
37 N2 H9 N H sing 0.97 N N
38 C H10 C H sing 1.09 N N
39 C H11 C H sing 1.09 N N
40 C H12 C H sing 1.09 N N
41 N H13 N H sing 0.97 N N
42 C9 H14 C H sing 1.08 N N



QSF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QSF 7gk1 Open in New Window Bound ligand 1 1