WA7

(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol

Created:	2020-10-04
Last modified:	2021-10-06

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1 entries where WA7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	5
Bond Count	57
Aromatic Bond Count	6

2D diagram of WA7

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Chemical Component Summary
Name	(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol
Systematic Name (OpenEye OEToolkits)	(1~{S},2~{S},3~{R},4~{S},5~{S})-5-[4-[(4-azido-2-nitro-phenyl)amino]butylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula	C₁₇ H₂₆ N₆ O₇
Molecular Weight	426.424
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CCCCNc1ccc(cc1[N+](=O)[O-])N=[N+]=[N-])C2C(C(C(C(C2)(CO)O)O)O)O
SMILES	CACTVS	3.385	OC[C]1(O)C[CH](NCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCNC2CC(C(C(C2O)O)O)(CO)O
Canonical SMILES	CACTVS	3.385	OC[C@@]1(O)C[C@H](NCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O
InChI	InChI	1.03	InChI=1S/C17H26N6O7/c18-22-21-10-3-4-11(13(7-10)23(29)30)19-5-1-2-6-20-12-8-17(28,9-24)16(27)15(26)14(12)25/h3-4,7,12,14-16,19-20,24-28H,1-2,5-6,8-9H2/t12-,14-,15+,16-,17-/m0/s1
InChIKey	InChI	1.03	XGHNPDUMSGEFTQ-RKOFLFEYSA-N

Related Resource References

Resource Name	Reference
PubChem	156613453

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