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Summary Geometry Related PDB entries

6AJ

Summary

Name:	2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile
Formula:	C21 H21 F N8 O2
Formal charge:	0
Formula weight:	436.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile
OpenEye OEToolkits	2.0.4	2-[[2-[(3~{R})-3-azanylpiperidin-1-yl]-5-methyl-6,9-bis(oxidanylidene)-7~{H}-imidazo[1,2-a]purin-1-yl]methyl]-4-fluoranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(ccc(c1)F)C#N)Cn4c3C(N2C(N(C(=O)C2)C)=Nc3nc4N5CC(CCC5)N)=O
InChI	InChI	1.03	InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1
InChIKey	InChI	1.03	KMOYVYIQCXEQDG-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[C@@H](N)C5
SMILES	CACTVS	3.385	CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[CH](N)C5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCC[C@H](C4)N)Cc5cc(ccc5C#N)F)C2=O
SMILES	OpenEye OEToolkits	2.0.4	CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCCC(C4)N)Cc5cc(ccc5C#N)F)C2=O

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數據於2024-07-17公開中

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