9ZF

1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea

Created:	2018-09-07
Last modified:	2018-12-26

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1 entries where 9ZF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	6

2D diagram of 9ZF

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Chemical Component Summary
Name	1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea
Systematic Name (OpenEye OEToolkits)	1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea
Formula	C₁₇ H₁₉ F₃ N₂ O
Molecular Weight	324.341
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4CC(C2)CC3C4
SMILES	CACTVS	3.385	Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F
Canonical SMILES	CACTVS	3.385	Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F
InChI	InChI	1.03	InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)/t8-,9+,10-,11+,16-
InChIKey	InChI	1.03	FRRHMLGKNPFRKT-QBQNSPBZSA-N

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.