Chemical Components in the PDB

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SWB : Summary

Code

SWB

One-letter code

X

Molecule name

3-(3-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-1~{H}-pyrrolo[3,4-b]pyrrol-6-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-(3-methyl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one

Formula

C14 H12 N4 O

Formal charge

0

Molecular weight

252.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1c[nH]c2ncc(cc12)c3c[nH]c4C(=O)NCc34
SMILES OpenEye OEToolkits 2.0.7 Cc1c[nH]c2c1cc(cn2)c3c[nH]c4c3CNC4=O
Canonical SMILES CACTVS 3.385 Cc1c[nH]c2ncc(cc12)c3c[nH]c4C(=O)NCc34
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c[nH]c2c1cc(cn2)c3c[nH]c4c3CNC4=O

IUPAC InChI

InChI=1S/C14H12N4O/c1-7-3-16-13-9(7)2-8(4-17-13)10-5-15-12-11(10)6-18-14(12)19/h2-5,15H,6H2,1H3,(H,16,17)(H,18,19)

IUPAC InChI key

WKBTUQDWSZYQRW-UHFFFAOYSA-N
SWB

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-02

Last modified at

2020-12-04

Status

Released

Obsoleted

Not Assigned



SWB : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 4.042 -0.813 0.515
2 C2 C C2 N Y N 0 4.946 0.159 0.32
3 C3 C C3 N Y N 0 2.981 1.051 -0.31
4 C7 C C4 N Y N 0 0.741 1.354 -0.779
5 C8 C C5 N Y N 0 -0.977 -0.432 -0.43
6 C9 C C6 N Y N 0 -1.406 -1.603 -0.988
7 C10 C C7 N Y N 0 -3.192 -0.564 -0.173
8 C11 C C8 N Y N 0 -2.105 0.224 0.085
9 C12 C C9 N N N 0 -2.613 1.445 0.808
10 C13 C C10 N N N 0 -4.39 0.095 0.354
11 O O O1 N N N 0 -5.518 -0.355 0.283
12 N2 N N1 N Y N 0 -2.744 -1.687 -0.835
13 N3 N N2 N N N 0 -4.066 1.267 0.928
14 C6 C C11 N Y N 0 0.426 0.054 -0.373
15 C5 C C12 N Y N 0 1.443 -0.779 0.084
16 C4 C C13 N Y N 0 2.742 -0.27 0.115
17 C C C14 N N N 0 4.313 -2.199 1.04
18 N1 N N3 N Y N 0 1.975 1.804 -0.737
19 N N N4 N Y N 0 4.33 1.278 -0.172
20 H1 H H1 N N N 0 6.004 0.072 0.522
21 H2 H H2 N N N 0 -0.047 2.002 -1.134
22 H3 H H3 N N N 0 -0.779 -2.337 -1.472
23 H4 H H4 N N N 0 -2.16 1.512 1.797
24 H5 H H5 N N N 0 -3.3 -2.42 -1.142
25 H6 H H6 N N N 0 1.233 -1.789 0.405
26 H7 H H7 N N N 0 4.535 -2.866 0.206
27 H8 H H8 N N N 0 5.165 -2.171 1.719
28 H9 H H9 N N N 0 3.435 -2.564 1.573
29 H10 H H10 N N N 0 4.779 2.11 -0.392
30 H11 H H11 N N N 0 -2.391 2.343 0.231
31 H12 H H12 N N N 0 -4.683 1.886 1.349



SWB : Chemical Bonds

Total Number of Bonds: 34
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 C2 C1 C C doub 1.34 N Y
3 C2 N C N sing 1.37 N Y
4 C1 C4 C C sing 1.46 N Y
5 N C3 N C sing 1.37 N Y
6 C4 C3 C C doub 1.41 N Y
7 C4 C5 C C sing 1.4 N Y
8 C3 N1 C N sing 1.33 N Y
9 C5 C6 C C doub 1.39 N Y
10 N1 C7 N C doub 1.31 N Y
11 C6 C7 C C sing 1.4 N Y
12 C6 C8 C C sing 1.49 N N
13 C9 C8 C C doub 1.37 N Y
14 C9 N2 C N sing 1.35 N Y
15 C8 C11 C C sing 1.4 N Y
16 N2 C10 N C sing 1.38 N Y
17 C11 C10 C C doub 1.37 N Y
18 C11 C12 C C sing 1.51 N N
19 C10 C13 C C sing 1.47 N N
20 C12 N3 C N sing 1.47 N N
21 C13 N3 C N sing 1.34 N N
22 C13 O C O doub 1.22 N N
23 C2 H1 C H sing 1.08 N N
24 C7 H2 C H sing 1.08 N N
25 C9 H3 C H sing 1.08 N N
26 C12 H4 C H sing 1.09 N N
27 N2 H5 N H sing 0.97 N N
28 C5 H6 C H sing 1.08 N N
29 C H7 C H sing 1.09 N N
30 C H8 C H sing 1.09 N N
31 C H9 C H sing 1.09 N N
32 N H10 N H sing 0.97 N N
33 C12 H11 C H sing 1.09 N N
34 N3 H12 N H sing 0.97 N N



SWB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SWB 7b3v Open in New Window Bound ligand 1 1