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Summary Geometry Related PDB entries

A1C0D

Summary

Name:	(6-methoxypyridin-3-yl)[(3S)-3-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl]methanone
Formula:	C19 H23 N7 O3
Formal charge:	0
Formula weight:	397.431 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(6-methoxypyridin-3-yl)[(3S)-3-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl]methanone
OpenEye OEToolkits	3.1.0.0	(6-methoxypyridin-3-yl)-[(3~{S})-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,2,3-triazol-1-yl]piperidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)c1nc(on1)c1nnn(c1)C1CCCN(C1)C(=O)c1ccc(OC)nc1
InChI	InChI	1.06	InChI=1S/C19H23N7O3/c1-12(2)17-21-18(29-23-17)15-11-26(24-22-15)14-5-4-8-25(10-14)19(27)13-6-7-16(28-3)20-9-13/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3/t14-/m0/s1
InChIKey	InChI	1.06	KPAZDTKWFVGQJH-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cn1)C(=O)N2CCC[C@@H](C2)n3cc(nn3)c4onc(n4)C(C)C
SMILES	CACTVS	3.385	COc1ccc(cn1)C(=O)N2CCC[CH](C2)n3cc(nn3)c4onc(n4)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)c1nc(on1)c2cn(nn2)[C@H]3CCCN(C3)C(=O)c4ccc(nc4)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)c1nc(on1)c2cn(nn2)C3CCCN(C3)C(=O)c4ccc(nc4)OC

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