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K9V : Summary

Code

K9V

One-letter code

X

Molecule name

N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{cis-4-[(2,6-difluorophenyl)methoxy]cyclohexyl}-N'-(3-phenylpropyl)urea
OpenEye OEToolkits 2.0.6 1-[4-[[2,6-bis(fluoranyl)phenyl]methoxy]cyclohexyl]-3-(3-phenylpropyl)urea

Formula

C23 H28 F2 N2 O2

Formal charge

0

Molecular weight

402.477 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3ccc(CCCNC(=O)NC1CCC(CC1)OCc2c(F)cccc2F)cc3
SMILES CACTVS 3.385 Fc1cccc(F)c1CO[CH]2CC[CH](CC2)NC(=O)NCCCc3ccccc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCCNC(=O)NC2CCC(CC2)OCc3c(cccc3F)F
Canonical SMILES CACTVS 3.385 Fc1cccc(F)c1CO[C@@H]2CC[C@@H](CC2)NC(=O)NCCCc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCCNC(=O)NC2CCC(CC2)OCc3c(cccc3F)F

IUPAC InChI

InChI=1S/C23H28F2N2O2/c24-21-9-4-10-22(25)20(21)16-29-19-13-11-18(12-14-19)27-23(28)26-15-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,18-19H,5,8,11-16H2,(H2,26,27,28)/t18-,19+

IUPAC InChI key

YXIUOVJEXYHABJ-KDURUIRLSA-N
K9V

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-16

Last modified at

2019-11-15

Status

Released

Obsoleted

Not Assigned