B7W

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

Created:	2017-09-20
Last modified:	2018-08-29

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1 entries where B7W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	22

2D diagram of B7W

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Chemical Component Summary
Name	3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
Systematic Name (OpenEye OEToolkits)	3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
Formula	C₁₈ H₁₄ N₄
Molecular Weight	286.331
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)N)c2cc3c(c[nH]c3nc2)c4cccnc4
Canonical SMILES	CACTVS	3.385	Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)N)c2cc3c(c[nH]c3nc2)c4cccnc4
InChI	InChI	1.03	InChI=1S/C18H14N4/c19-15-5-1-3-12(7-15)14-8-16-17(11-22-18(16)21-10-14)13-4-2-6-20-9-13/h1-11H,19H2,(H,21,22)
InChIKey	InChI	1.03	YWOJRGRRNWQSOH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	60155996
ChEMBL	CHEMBL2152265

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.