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Summary Geometry Related PDB entries

NJN

Summary

Name:	~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
Formula:	C28 H25 N7 O2
Formal charge:	0
Formula weight:	491.544 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H25N7O2/c1-2-37-21-10-11-24(31-17-21)27-34-33-26(35(27)20-7-4-3-5-8-20)18-15-19(16-18)32-28(36)22-12-14-29-23-9-6-13-30-25(22)23/h3-14,17-19H,2,15-16H2,1H3,(H,32,36)/t18-,19-
InChIKey	InChI	1.03	COXSHSHYVZXRAN-WGSAOQKQSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6
SMILES	CACTVS	3.385	CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccc(nc1)c2nnc(n2c3ccccc3)C4CC(C4)NC(=O)c5ccnc6c5nccc6
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccc(nc1)c2nnc(n2c3ccccc3)C4CC(C4)NC(=O)c5ccnc6c5nccc6

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