XUN

(2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol

Created:	2022-12-12
Last modified:	2023-12-20

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1 entries where XUN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	3
Bond Count	55
Aromatic Bond Count	10

2D diagram of XUN

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Chemical Component Summary
Name	(2S)-1-(2,3-dimethyl-1H-indol-1-yl)-3-{[(1S,2S)-2-methylcyclohexyl]amino}propan-2-ol
Systematic Name (OpenEye OEToolkits)	(2~{S})-1-(2,3-dimethylindol-1-yl)-3-[[(1~{S},2~{S})-2-methylcyclohexyl]amino]propan-2-ol
Formula	C₂₀ H₃₀ N₂ O
Molecular Weight	314.465
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1CCCCC1NCC(O)Cn1c2ccccc2c(C)c1C
SMILES	CACTVS	3.385	C[CH]1CCCC[CH]1NC[CH](O)Cn2c(C)c(C)c3ccccc23
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1cccc2)CC(CNC3CCCCC3C)O)C
Canonical SMILES	CACTVS	3.385	C[C@H]1CCCC[C@@H]1NC[C@H](O)Cn2c(C)c(C)c3ccccc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1cccc2)C[C@H](CN[C@H]3CCCC[C@@H]3C)O)C
InChI	InChI	1.06	InChI=1S/C20H30N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h5,7,9,11,14,17,19,21,23H,4,6,8,10,12-13H2,1-3H3/t14-,17-,19-/m0/s1
InChIKey	InChI	1.06	GDDCYANZONIPGV-FNHZYXHNSA-N

Related Resource References

Resource Name	Reference
PubChem	51400540

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.