Chemical Components in the PDB

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KEU : Summary

Code

KEU

One-letter code

X

Molecule name

N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRIMIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYL)BUTYL]BENZOYL}-D-GLUTAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)-1,1,1-trifluoro-2,2-dihydroxy-hexan-3-yl]phenyl]carbonylamino]pentanedioic acid

Formula

C22 H30 F3 N5 O8

Formal charge

0

Molecular weight

549.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(N)NC(N)C1CCCC(c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2)C(O)(O)C(F)(F)F
SMILES CACTVS 3.341 N[CH]1N[CH](N)[CH](CCC[CH](c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F)F)C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 N[C@@H]1N[C@H](N)[C@H](CCC[C@H](c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F)F)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[C@@H](CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12?,13-,14+,16+,20-/m1/s1

IUPAC InChI key

KOLDLUFBEMUZIM-YNPGLMGXSA-N
KEU

wwPDB Information

Atom count

68 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-20

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned