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Summary Geometry Related PDB entries

G98

Summary

Name:	4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
Formula:	C24 H29 N7 O3
Formal charge:	0
Formula weight:	463.532 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
OpenEye OEToolkits	1.7.6	4-[2-(4-azanyl-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-azanyl-1-phenyl-propoxy]-1-ethyl-imidazo[4,5-c]pyridin-4-yl]-2-methyl-but-3-yn-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C#Cc3nc(OC(c1ccccc1)CCN)cc2n(c(nc23)C=4NONC=4N)CC)(C)C
InChI	InChI	1.03	InChI=1S/C24H29N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,29-30,32H,4,11,13,25-26H2,1-3H3/t18-/m0/s1
InChIKey	InChI	1.03	LYSNCXJOXXQEIU-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1c2cc(O[C@@H](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4
SMILES	CACTVS	3.385	CCn1c2cc(O[CH](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)OC(CCN)c4ccccc4

233249

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