4D1

N-({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamoyl)-beta-D-glucopyranosylamine

Created:	2015-03-02
Last modified:	2015-11-18

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1 entries where 4D1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	5
Bond Count	55
Aromatic Bond Count	6

2D diagram of 4D1

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Chemical Component Summary
Name	N-({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}carbamoyl)-beta-D-glucopyranosylamine
Systematic Name (OpenEye OEToolkits)	(E)-N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
Formula	C₁₉ H₂₆ N₂ O₇
Molecular Weight	394.419
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(\C=C\C(=O)NC(NC1OC(CO)C(O)C(C1O)O)=O)ccc(C(C)C)c2
SMILES	CACTVS	3.385	CC(C)c1ccc(C=CC(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
SMILES	OpenEye OEToolkits	1.9.2	CC(C)c1ccc(cc1)C=CC(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES	CACTVS	3.385	CC(C)c1ccc(/C=C/C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(C)c1ccc(cc1)/C=C/C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C19H26N2O7/c1-10(2)12-6-3-11(4-7-12)5-8-14(23)20-19(27)21-18-17(26)16(25)15(24)13(9-22)28-18/h3-8,10,13,15-18,22,24-26H,9H2,1-2H3,(H2,20,21,23,27)/b8-5+/t13-,15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.03	RIYKPZZUXJMBTL-AWRGUQPNSA-N

Related Resource References

Resource Name	Reference
PubChem	122396753

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.