9LB

(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol

Created:	2017-06-01
Last modified:	2017-09-27

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1 entries where 9LB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	5
Bond Count	42
Aromatic Bond Count	11

2D diagram of 9LB

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Chemical Component Summary
Name	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol
Formula	C₁₄ H₁₈ N₄ O₄
Molecular Weight	306.317
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]c(nn2)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)N
Canonical SMILES	CACTVS	3.385	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]c(nn2)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N
InChI	InChI	1.03	InChI=1S/C14H18N4O4/c15-9-11(21)10(20)8(6-19)22-12(9)14-16-13(17-18-14)7-4-2-1-3-5-7/h1-5,8-12,19-21H,6,15H2,(H,16,17,18)/t8-,9-,10-,11-,12-/m1/s1
InChIKey	InChI	1.03	RPVORBKHTZKTGY-LZQZFOIKSA-N

Related Resource References

Resource Name	Reference
PubChem	131633003
ChEMBL	CHEMBL4087784

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