N85

N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine

Created:	2012-11-21
Last modified:	2014-09-05

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1 entries where N85 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	5
Bond Count	47
Aromatic Bond Count	10

2D diagram of N85

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Chemical Component Summary
Name	N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
Systematic Name (OpenEye OEToolkits)	N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-1H-indole-2-carboxamide
Formula	C₁₆ H₁₉ N₃ O₇
Molecular Weight	365.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2n3
SMILES	CACTVS	3.385	OC[CH]1O[CH](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@H](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C16H19N3O7/c20-6-10-11(21)12(22)13(23)15(26-10)19-16(25)18-14(24)9-5-7-3-1-2-4-8(7)17-9/h1-5,10-13,15,17,20-23H,6H2,(H2,18,19,24,25)/t10-,11-,12+,13-,15-/m1/s1
InChIKey	InChI	1.03	KAFZFGVMCHNQST-ZHZXCYKASA-N

Related Resource References

Resource Name	Reference
PubChem	70692132
ChEMBL	CHEMBL2030479

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