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Summary Geometry Related PDB entries

A1IOZ

Summary

Name:	7-[(3~{S},4~{S},6~{R})-1-[3-(aminomethyl)phenyl]carbonyl-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione
Formula:	C22 H28 N6 O5
Formal charge:	0
Formula weight:	456.495 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[(3~{S},4~{S},6~{R})-1-[3-(aminomethyl)phenyl]carbonyl-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/C22H28N6O5/c1-22(33)8-15(29)10-27(19(30)14-6-4-5-13(7-14)9-23)11-16(22)28-12-24-18-17(28)20(31)26(3)21(32)25(18)2/h4-7,12,15-16,29,33H,8-11,23H2,1-3H3/t15-,16+,22+/m1/s1
InChIKey	InChI	1.06	FXPPOWIXSPMXLU-VVBPWWLESA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2ncn([C@H]3CN(C[C@H](O)C[C@]3(C)O)C(=O)c4cccc(CN)c4)c2C1=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2ncn([CH]3CN(C[CH](O)C[C]3(C)O)C(=O)c4cccc(CN)c4)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@]1(C[C@H](CN(C[C@@H]1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)c4cccc(c4)CN)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1(CC(CN(CC1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)c4cccc(c4)CN)O)O

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PDB entries from 2026-01-14

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