Chemical Components in the PDB

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9ZF : Summary

Code

9ZF

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R,3S,5r,7r)-tricyclo[3.3.1.1~3,7~]decan-2-yl]-N'-(2,3,4-trifluorophenyl)urea
OpenEye OEToolkits 2.0.6 1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea

Formula

C17 H19 F3 N2 O

Formal charge

0

Molecular weight

324.341 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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-

IUPAC InChI key

FRRHMLGKNPFRKT-QBQNSPBZSA-N
9ZF

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-07

Last modified at

2018-12-21

Status

Released

Obsoleted

Not Assigned