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Summary Geometry Related PDB entries

75M

Summary

Name:	4-({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	4-({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	4-[[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	c12n5ccnc5N(C(c1n(c(n2)N3CC(CCC3)N)CC#CC)=O)Cc4ccc(C#N)cc4
InChI	InChI	1.03	InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-4-5-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-6-17(14-25)7-9-18/h6-10,13,19H,4-5,11-12,15-16,26H2,1H3/t19-/m1/s1
InChIKey	InChI	1.03	KWDNXNYGKOAJBG-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[C@@H](N)C5
SMILES	CACTVS	3.385	CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#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)Cc5ccc(cc5)C#N
SMILES	OpenEye OEToolkits	2.0.5	CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N

222415

数据于2024-07-10公开中

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