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Summary Geometry Related PDB entries

2I7

Summary

Name:	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
Formula:	C25 H30 N4 O4
Formal charge:	0
Formula weight:	450.53 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[3-[[(3-methyl-5-pyrimidin-2-yl-phenyl)amino]methyl]phenyl]methyl]piperidine-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1)c1ncccn1
InChI	InChI	1.03	InChI=1S/C25H30N4O4/c1-16-8-19(25-26-6-3-7-27-25)11-20(9-16)28-12-17-4-2-5-18(10-17)13-29-14-22(31)24(33)23(32)21(29)15-30/h2-11,21-24,28,30-33H,12-15H2,1H3/t21-,22+,23-,24-/m1/s1
InChIKey	InChI	1.03	MCCXVNXVINRCAD-UEQSERJNSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(c1)c4ncccn4
SMILES	CACTVS	3.385	Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)cc(c1)c4ncccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O)c4ncccn4

222415

数据于2024-07-10公开中

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