Chemical Components in the PDB

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KC4 : Summary

Code

KC4

One-letter code

X

Molecule name

N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide
OpenEye OEToolkits 2.0.6 ~{N}-methyl-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-benzamide

Formula

C22 H24 F3 N3 O4

Formal charge

0

Molecular weight

451.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(CCC(NC(=O)Nc1ccc(cc1)OC(F)(F)F)CC2)Oc3ccc(C(NC)=O)cc3
SMILES CACTVS 3.385 CNC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
SMILES OpenEye OEToolkits 2.0.6 CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
Canonical SMILES CACTVS 3.385 CNC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F

IUPAC InChI

InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15-,18-

IUPAC InChI key

JNPWHXLRBKEIPP-RZDIXWSQSA-N
KC4

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-19

Last modified at

2019-11-15

Status

Released

Obsoleted

Not Assigned