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WQZ

Summary

Name:	(3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile
Formula:	C25 H29 N3 O6
Formal charge:	0
Formula weight:	467.514 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3P)-3-(5,6-dihydro-1,4-dioxin-2-yl)-5-{[(3-{[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl}phenyl)methyl]amino}benzonitrile
OpenEye OEToolkits	2.0.7	3-(2,3-dihydro-1,4-dioxin-5-yl)-5-[[3-[[(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)piperidin-1-yl]methyl]phenyl]methylamino]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1cc(cc(C#N)c1)C1=COCCO1
InChI	InChI	1.06	InChI=1S/C25H29N3O6/c26-10-18-7-19(23-15-33-4-5-34-23)9-20(8-18)27-11-16-2-1-3-17(6-16)12-28-13-22(30)25(32)24(31)21(28)14-29/h1-3,6-9,15,21-22,24-25,27,29-32H,4-5,11-14H2/t21-,22+,24-,25-/m1/s1
InChIKey	InChI	1.06	WVBGDIPNZUPYGG-PEISPCAHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3cc(cc(c3)C4=COCCO4)C#N)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)CN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CNc3cc(cc(c3)C4=COCCO4)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3cc(cc(c3)C4=COCCO4)C#N

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