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Summary Geometry Related PDB entries

5P6

Summary

Name:	2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile
Formula:	C20 H20 N4
Formal charge:	0
Formula weight:	316.4 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile
OpenEye OEToolkits	2.0.7	2-[(1~{S})-1-azanyl-3-methyl-butyl]-6-pyridin-4-yl-quinoline-4-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)CC(N)c1cc(C#N)c2cc(ccc2n1)c1ccncc1
InChI	InChI	1.03	InChI=1S/C20H20N4/c1-13(2)9-18(22)20-11-16(12-21)17-10-15(3-4-19(17)24-20)14-5-7-23-8-6-14/h3-8,10-11,13,18H,9,22H2,1-2H3/t18-/m0/s1
InChIKey	InChI	1.03	FMNWOBLAZAYOSG-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3
SMILES	CACTVS	3.385	CC(C)C[CH](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](c1cc(c2cc(ccc2n1)c3ccncc3)C#N)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(c1cc(c2cc(ccc2n1)c3ccncc3)C#N)N

222415

数据于2024-07-10公开中

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