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Summary Geometry Related PDB entries

6I5

Summary

Name:	[3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate
Formula:	C24 H24 N4 O5 S
Formal charge:	0
Formula weight:	480.536 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H24N4O5S/c1-5-34(30,31)33-18-6-7-22(32-4)19(10-18)21-14-27-23-20(21)9-16(13-26-23)15-8-17(12-25-11-15)24(29)28(2)3/h6-14H,5H2,1-4H3,(H,26,27)
InChIKey	InChI	1.06	BNKVNKZWIDKSEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)(=O)Oc1ccc(OC)c(c1)c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
SMILES	CACTVS	3.385	CC[S](=O)(=O)Oc1ccc(OC)c(c1)c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Oc1ccc(c(c1)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC
SMILES	OpenEye OEToolkits	2.0.7	CCS(=O)(=O)Oc1ccc(c(c1)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC

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