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Summary Geometry Related PDB entries

C5I

Summary

Name:	3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile
Formula:	C15 H15 N7 O
Formal charge:	0
Formula weight:	309.326 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4
InChI	InChI	1.03	InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
InChIKey	InChI	1.03	COGIAVJREKAVDL-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C(CC#N)N1CCC[C@H](C1)n2nnc3cnc4[nH]ccc4c23
SMILES	CACTVS	3.370	O=C(CC#N)N1CCC[CH](C1)n2nnc3cnc4[nH]ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c[nH]c2c1c3c(cn2)nnn3[C@@H]4CCCN(C4)C(=O)CC#N
SMILES	OpenEye OEToolkits	1.7.6	c1c[nH]c2c1c3c(cn2)nnn3C4CCCN(C4)C(=O)CC#N

218196

PDB entries from 2024-04-10

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