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