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Summary Geometry Related PDB entries

N45

Summary

Name:	6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
Formula:	C17 H20 N6 O2
Formal charge:	0
Formula weight:	340.38 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione
OpenEye OEToolkits	2.0.6	6-[(6-azanylpyrimidin-4-yl)amino]-8-methyl-spiro[2~{H}-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3C1=C(C)C=C(C(N1C2(CCCCC2)N3)=O)Nc4ncnc(c4)N
InChI	InChI	1.03	InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)
InChIKey	InChI	1.03	HKTBYUWLRDZAJK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
SMILES	CACTVS	3.385	CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3
SMILES	OpenEye OEToolkits	2.0.6	CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3

221716

건을2024-06-26부터공개중

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