X77

N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide

Created:	2020-03-17
Last modified:	2020-03-25

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17 entries where X77 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	1
Bond Count	70
Aromatic Bond Count	17

2D diagram of X77

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Chemical Component Summary
Name	N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide
Formula	C₂₇ H₃₃ N₅ O₂
Molecular Weight	459.583
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(N(C(c1cccnc1)C(NC2CCCCC2)=O)c3ccc(C(C)(C)C)cc3)c4cncn4
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)c4c[nH]cn4
Canonical SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)c4c[nH]cn4
InChI	InChI	1.03	InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m1/s1
InChIKey	InChI	1.03	MUNFBYOTGGMQOS-XMMPIXPASA-N

Related Resource References

Resource Name	Reference
PubChem	145998279

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.