8L7

N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-alpha-D-ribofuranosylamine

Created:	2017-02-13
Last modified:	2017-03-01

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2 entries where 8L7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	4
Bond Count	65
Aromatic Bond Count	12

2D diagram of 8L7

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Chemical Component Summary
Name	N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-alpha-D-ribofuranosylamine
Systematic Name (OpenEye OEToolkits)	1-[4-chloranyl-3-[[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]amino]phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
Formula	C₂₄ H₃₀ Cl N₃ O₅
Molecular Weight	475.965
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cccc(c1)\C(=C)C)C(C)(NC(Nc3ccc(Cl)c(NC2OC(C(C2O)O)CO)c3)=O)C
SMILES	CACTVS	3.385	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[CH]3O[CH](CO)[CH](O)[CH]3O)c2
SMILES	OpenEye OEToolkits	2.0.6	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)NC3C(C(C(O3)CO)O)O)Cl
Canonical SMILES	CACTVS	3.385	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)N[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl
InChI	InChI	1.03	InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(12-29)33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20-,21-,22+/m1/s1
InChIKey	InChI	1.03	RGENKIJBZZZCQP-YSFYHYPLSA-N

Related Resource References

Resource Name	Reference
PubChem	124219491

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.