Chemical Components in the PDB

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A1AJJ : Summary

Code

A1AJJ

One-letter code

X

Molecule name

5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
OpenEye OEToolkits 2.0.7 5-[(2-fluorophenyl)sulfamoyl]-2-methyl-~{N}-(1~{H}-pyrazolo[3,4-b]pyridin-5-yl)benzamide

Formula

C20 H16 F N5 O3 S

Formal charge

0

Molecular weight

425.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccccc1NS(=O)(=O)c1cc(c(C)cc1)C(=O)Nc1cc2cn[NH]c2nc1
SMILES CACTVS 3.385 Cc1ccc(cc1C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccccc4F
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)Nc2cc3cn[nH]c3nc2)S(=O)(=O)Nc4ccccc4F
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccccc4F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)Nc2cc3cn[nH]c3nc2)S(=O)(=O)Nc4ccccc4F

IUPAC InChI

InChI=1S/C20H16FN5O3S/c1-12-6-7-15(30(28,29)26-18-5-3-2-4-17(18)21)9-16(12)20(27)24-14-8-13-10-23-25-19(13)22-11-14/h2-11,26H,1H3,(H,24,27)(H,22,23,25)

IUPAC InChI key

UAVUILPKGNHMHK-UHFFFAOYSA-N
A1AJJ

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned



A1AJJ : Atoms of Molecule

Total Number of Atoms: 46
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 -2.231 0.429 -0.391
2 N3 N N2 N Y N 0 -7.596 0.775 0.711
3 C4 C C1 N Y N 0 1.911 0.1 -1.208
4 C5 C C2 N Y N 0 4.334 0.55 0.903
5 C6 C C3 N Y N 0 5.188 -0.156 0.067
6 C7 C C4 N Y N 0 5.944 -1.196 0.572
7 C8 C C5 N Y N 0 5.853 -1.535 1.909
8 C10 C C6 N Y N 0 4.248 0.212 2.25
9 C13 C C7 N N N 0 -1.694 -0.783 -0.634
10 C15 C C8 N Y N 0 -4.307 1.669 -0.559
11 C17 C C9 N Y N 0 -6.656 -1.074 1.485
12 O2 O O1 N N N 0 -2.391 -1.778 -0.584
13 C14 C C10 N Y N 0 -3.601 0.548 -0.126
14 C19 C C11 N Y N 0 -4.268 -0.448 0.57
15 C18 C C12 N Y N 0 -5.637 -0.28 0.808
16 N4 N N3 N Y N 0 -7.783 -0.426 1.401
17 C16 C C13 N Y N 0 -6.282 0.881 0.338
18 N2 N N4 N Y N 0 -5.594 1.803 -0.323
19 C12 C C14 N Y N 0 -0.257 -0.903 -0.96
20 C1 C C15 N Y N 0 0.277 -2.139 -1.329
21 C C C16 N N N 0 -0.61 -3.356 -1.395
22 C11 C C17 N Y N 0 0.571 0.219 -0.902
23 C3 C C18 N Y N 0 2.434 -1.128 -1.573
24 C2 C C19 N Y N 0 1.619 -2.244 -1.632
25 S S S1 N N N 0 2.957 1.516 -1.142
26 O O O2 N N N 0 4.059 1.242 -1.996
27 O1 O O3 N N N 0 2.112 2.647 -1.302
28 N N N5 N N N 0 3.568 1.604 0.395
29 F F F1 N N N 0 3.423 0.9 3.069
30 C9 C C20 N Y N 0 5.004 -0.834 2.747
31 H12 H H1 N N N 0 -1.668 1.219 -0.397
32 H H H2 N N N 0 -8.288 1.428 0.521
33 H7 H H3 N N N 0 5.26 0.107 -0.978
34 H8 H H4 N N N 0 6.607 -1.746 -0.079
35 H9 H H5 N N N 0 6.445 -2.348 2.301
36 H13 H H6 N N N 0 -3.786 2.444 -1.101
37 H14 H H7 N N N 0 -6.505 -2.03 1.964
38 H15 H H8 N N N 0 -3.747 -1.328 0.917
39 H2 H H9 N N N 0 -0.706 -3.789 -0.4
40 H1 H H10 N N N 0 -1.594 -3.068 -1.763
41 H3 H H11 N N N 0 -0.17 -4.09 -2.07
42 H11 H H12 N N N 0 0.164 1.178 -0.617
43 H5 H H13 N N N 0 3.484 -1.215 -1.811
44 H4 H H14 N N N 0 2.033 -3.2 -1.917
45 H6 H H15 N N N 0 3.394 2.385 0.942
46 H10 H H16 N N N 0 4.934 -1.101 3.791



A1AJJ : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.51 N N
2 C1 C2 C C doub 1.38 N Y
3 C2 C3 C C sing 1.38 N Y
4 C3 C4 C C doub 1.38 N Y
5 S C4 S C sing 1.76 N N
6 O S O S doub 1.42 N N
7 O1 S O S doub 1.42 N N
8 N S N S sing 1.66 N N
9 C5 N C N sing 1.4 N N
10 C5 C6 C C doub 1.39 N Y
11 C6 C7 C C sing 1.38 N Y
12 C7 C8 C C doub 1.38 N Y
13 C8 C9 C C sing 1.38 N Y
14 C9 C10 C C doub 1.38 N Y
15 C10 C5 C C sing 1.39 N Y
16 F C10 F C sing 1.35 N N
17 C4 C11 C C sing 1.38 N Y
18 C11 C12 C C doub 1.4 N Y
19 C1 C12 C C sing 1.4 N Y
20 C12 C13 C C sing 1.48 N N
21 C13 O2 C O doub 1.22 N N
22 N1 C13 N C sing 1.35 N N
23 C14 N1 C N sing 1.4 N N
24 C14 C15 C C doub 1.39 N Y
25 C15 N2 C N sing 1.32 N Y
26 N2 C16 N C doub 1.33 N Y
27 C16 N3 C N sing 1.37 N Y
28 N3 N4 N N sing 1.4 N Y
29 N4 C17 N C doub 1.3 N Y
30 C17 C18 C C sing 1.46 N Y
31 C16 C18 C C sing 1.41 N Y
32 C18 C19 C C doub 1.4 N Y
33 C19 C14 C C sing 1.39 N Y
34 N1 H12 N H sing 0.97 N N
35 N3 H N H sing 0.97 N N
36 C6 H7 C H sing 1.08 N N
37 C7 H8 C H sing 1.08 N N
38 C8 H9 C H sing 1.08 N N
39 C15 H13 C H sing 1.08 N N
40 C17 H14 C H sing 1.08 N N
41 C19 H15 C H sing 1.08 N N
42 C H2 C H sing 1.09 N N
43 C H1 C H sing 1.09 N N
44 C H3 C H sing 1.09 N N
45 C11 H11 C H sing 1.08 N N
46 C3 H5 C H sing 1.08 N N
47 C2 H4 C H sing 1.08 N N
48 N H6 N H sing 0.97 N N
49 C9 H10 C H sing 1.08 N N



A1AJJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1AJJ 7gz4 Open in New Window Bound ligand 1 1