B1K

(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol

Created:	2017-09-05
Last modified:	2021-03-01

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1 entries where B1K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	5
Bond Count	45
Aromatic Bond Count	11

2D diagram of B1K

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Chemical Component Summary
Name	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
Synonyms	JLH270
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
Formula	C₁₅ H₁₉ N₃ O₆
Molecular Weight	337.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(cc1)c2[nH]nc(n2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)c2[nH]nc(n2)C3C(C(C(C(O3)CO)O)O)O
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)c2[nH]nc(n2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)c2[nH]nc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C15H19N3O6/c1-23-8-4-2-7(3-5-8)14-16-15(18-17-14)13-12(22)11(21)10(20)9(6-19)24-13/h2-5,9-13,19-22H,6H2,1H3,(H,16,17,18)/t9-,10-,11+,12-,13-/m1/s1
InChIKey	InChI	1.03	YPWXLHANNFWVLG-UJPOAAIJSA-N

Related Resource References

Resource Name	Reference
PubChem	89525980
ChEMBL	CHEMBL3237970

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