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Summary Geometry Related PDB entries

A1IOV

Summary

Name:	7-[(3~{R},4~{R},6~{S})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
Formula:	C20 H32 N6 O5
Formal charge:	0
Formula weight:	436.505 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[(3~{R},4~{R},6~{S})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H32N6O5/c1-11(2)6-13(21)17(28)25-8-12(27)7-20(3,31)14(9-25)26-10-22-16-15(26)18(29)24(5)19(30)23(16)4/h10-14,27,31H,6-9,21H2,1-5H3/t12-,13-,14+,20+/m0/s1
InChIKey	InChI	1.06	FFMPXKQMGDIWEU-LKWXMQFFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](N)C(=O)N1C[C@@H](O)C[C@@](C)(O)[C@@H](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23
SMILES	CACTVS	3.385	CC(C)C[CH](N)C(=O)N1C[CH](O)C[C](C)(O)[CH](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](C(=O)N1C[C@H](C[C@@]([C@@H](C1)n2cnc3c2C(=O)N(C(=O)N3C)C)(C)O)O)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)N1CC(CC(C(C1)n2cnc3c2C(=O)N(C(=O)N3C)C)(C)O)O)N

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PDB entries from 2026-01-14

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