B5T

4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide

Created:	2017-09-19
Last modified:	2018-08-29

Find Related PDB Entry
1 entries where B5T is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	22

2D diagram of B5T

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
Formula	C₁₈ H₁₄ N₄ O₂ S
Molecular Weight	350.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)c2cnc3[nH]cc(c4cccnc4)c3c2
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cnc1)c2c[nH]c3c2cc(cn3)c4ccc(cc4)S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)c2cnc3[nH]cc(c4cccnc4)c3c2
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cnc1)c2c[nH]c3c2cc(cn3)c4ccc(cc4)S(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C18H14N4O2S/c19-25(23,24)15-5-3-12(4-6-15)14-8-16-17(11-22-18(16)21-10-14)13-2-1-7-20-9-13/h1-11H,(H,21,22)(H2,19,23,24)
InChIKey	InChI	1.03	GUBNPZDHUYZSLK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	134812697
ChEMBL	CHEMBL4164814

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.