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Summary Geometry Related PDB entries

6Z8

Summary

Name:	8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione
Formula:	C19 H23 Br N6 O2
Formal charge:	0
Formula weight:	447.329 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	8-[(3~{R})-3-azanylpiperidin-1-yl]-7-[(2-bromophenyl)methyl]-1,3-dimethyl-purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H23BrN6O2/c1-23-16-15(17(27)24(2)19(23)28)26(10-12-6-3-4-8-14(12)20)18(22-16)25-9-5-7-13(21)11-25/h3-4,6,8,13H,5,7,9-11,21H2,1-2H3/t13-/m1/s1
InChIKey	InChI	1.03	CADOMWLQFMIXFQ-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4Br)c2C1=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc4ccccc4Br)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4ccccc4Br)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	2.0.5	CN1c2c(n(c(n2)N3CCCC(C3)N)Cc4ccccc4Br)C(=O)N(C1=O)C

224931

건을2024-09-11부터공개중

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