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KT3 : Summary

Code

KT3

One-letter code

X

Molecule name

N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamylglutamic acid
OpenEye OEToolkits 1.5.0 (2R)-2-[[(4R)-4-[[(4S)-4-[[4-[(3S)-6-(2,4-diamino-6-hydroxy-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxy-hexan-3-yl]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]pentanedioic acid

Formula

C32 H40 F3 N7 O14

Formal charge

0

Molecular weight

803.694 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)C(C(O)(O)C(F)(F)F)CCCc2c(O)nc(nc2N)N)CCC(=O)O
SMILES CACTVS 3.341 Nc1nc(N)c(CCC[CH](c2ccc(cc2)C(=O)N[CH](CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(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(nc2O)N)N)C(C(F)(F)F)(O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 Nc1nc(N)c(CCC[C@@H](c2ccc(cc2)C(=O)N[C@@H](CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(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(nc2O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C32H40F3N7O14/c33-32(34,35)31(55,56)17(3-1-2-16-24(36)41-30(37)42-26(16)48)14-4-6-15(7-5-14)25(47)40-20(29(53)54)9-12-22(44)38-18(27(49)50)8-11-21(43)39-19(28(51)52)10-13-23(45)46/h4-7,17-20,55-56H,1-3,8-13H2,(H,38,44)(H,39,43)(H,40,47)(H,45,46)(H,49,50)(H,51,52)(H,53,54)(H5,36,37,41,42,48)/t17-,18?,19?,20-/m0/s1

IUPAC InChI key

DJAOVLPLLJHHPY-FVELJTHGSA-N
KT3

wwPDB Information

Atom count

96 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned