Chemical Components in the PDB

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XKI : Summary

Code

XKI

One-letter code

X

Molecule name

3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
OpenEye OEToolkits 2.0.7 3-[2-[3-[2,4-bis(azanyl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid

Formula

C23 H23 F3 N4 O4

Formal charge

0

Molecular weight

476.448 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
SMILES CACTVS 3.385 Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3ccccc3C(F)(F)F
Canonical SMILES CACTVS 3.385 Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3ccccc3C(F)(F)F

IUPAC InChI

InChI=1S/C23H23F3N4O4/c24-23(25,26)16-8-3-2-7-15(16)19-20(21(27)30-22(28)29-19)34-13-5-12-33-17-9-4-1-6-14(17)10-11-18(31)32/h1-4,6-9H,5,10-13H2,(H,31,32)(H4,27,28,29,30)

IUPAC InChI key

OUIRZIUAXRLDKD-UHFFFAOYSA-N
XKI

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-23

Last modified at

2023-12-08

Status

Released

Obsoleted

Not Assigned