Chemical Components in the PDB

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Code

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One-letter code

X

Molecule name

N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

Formula

C21 H17 F3 N4 O3

Formal charge

0

Molecular weight

430.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC)c1cc(Oc2ccc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2)ccn1
SMILES CACTVS 3.385 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)ccn1
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3cccc(c3)C(F)(F)F
Canonical SMILES CACTVS 3.385 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)ccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3cccc(c3)C(F)(F)F

IUPAC InChI

InChI=1S/C21H17F3N4O3/c1-25-19(29)18-12-17(9-10-26-18)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,30)

IUPAC InChI key

WFTZMAAMCVPJJT-UHFFFAOYSA-N
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wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-19

Last modified at

2021-11-05

Status

Released

Obsoleted

Not Assigned