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Summary Geometry Related PDB entries

0NH

Summary

Name:	1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
Formula:	C15 H19 N5 O2 S
Formal charge:	0
Formula weight:	333.409 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)C
InChI	InChI	1.03	InChI=1S/C15H19N5O2S/c1-15(4-7-19(8-5-15)23(2,21)22)20-10-18-12-9-17-14-11(13(12)20)3-6-16-14/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,16,17)
InChIKey	InChI	1.03	NWNODCMQDYQNDW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23
SMILES	CACTVS	3.370	CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3
SMILES	OpenEye OEToolkits	1.7.6	CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3

218500

PDB entries from 2024-04-17

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