S97

6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine

Created:	2014-10-23
Last modified:	2015-01-14

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1 entries where S97 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	22

2D diagram of S97

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Chemical Component Summary
Name	6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-[2-[3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine
Formula	C₂₄ H₂₇ N₅
Molecular Weight	385.505
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(ccc2c1ncc2)CCc3cc(cc(c3)CN)CCc4nc(N)cc(c4)C
SMILES	CACTVS	3.385	Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3ccc4cc[nH]c4n3
Canonical SMILES	CACTVS	3.385	Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3ccc4cc[nH]c4n3
InChI	InChI	1.03	InChI=1S/C24H27N5/c1-16-10-22(28-23(26)11-16)6-3-18-12-17(13-19(14-18)15-25)2-5-21-7-4-20-8-9-27-24(20)29-21/h4,7-14H,2-3,5-6,15,25H2,1H3,(H2,26,28)(H,27,29)
InChIKey	InChI	1.03	WRRLIUHCTMZNNL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86346622
ChEMBL	CHEMBL3394388

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.