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Summary Geometry Related PDB entries

75J

Summary

Name:	2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
Formula:	C24 H24 N8 O
Formal charge:	0
Formula weight:	440.5 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
OpenEye OEToolkits	2.0.5	2-[[2-[(3~{R})-3-azanylpiperidin-1-yl]-3-but-2-ynyl-4-oxidanylidene-imidazo[2,1-b]purin-5-yl]methyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c(cc1)CN2C(c4c(n3ccnc23)nc(n4CC#CC)N5CC(CCC5)N)=O)C#N
InChI	InChI	1.03	InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-6-9-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-5-4-7-17(18)14-25/h4-5,7-8,10,13,19H,6,9,11-12,15-16,26H2,1H3/t19-/m1/s1
InChIKey	InChI	1.03	FEXBDHCWKVFWPP-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC#CCn1c(nc2n3ccnc3N(Cc4ccccc4C#N)C(=O)c12)N5CCC[C@@H](N)C5
SMILES	CACTVS	3.385	CC#CCn1c(nc2n3ccnc3N(Cc4ccccc4C#N)C(=O)c12)N5CCC[CH](N)C5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5ccccc5C#N
SMILES	OpenEye OEToolkits	2.0.5	CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccccc5C#N

222415

PDB entries from 2024-07-10

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