Chemical Components in the PDB

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KT5 : Summary

Code

KT5

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-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-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid
OpenEye OEToolkits 1.5.0 (2R)-2-[[(4R)-4-[[(4R)-4-[[(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]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]pentanedioic acid

Formula

C42 H54 F3 N9 O20

Formal charge

0

Molecular weight

1061.922 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)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)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(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)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=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)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(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)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C42H54F3N9O20/c43-42(44,45)41(73,74)21(3-1-2-20-32(46)53-40(47)54-34(20)62)18-4-6-19(7-5-18)33(61)52-26(39(71)72)11-16-30(58)50-24(37(67)68)9-14-28(56)48-22(35(63)64)8-13-27(55)49-23(36(65)66)10-15-29(57)51-25(38(69)70)12-17-31(59)60/h4-7,21-26,73-74H,1-3,8-17H2,(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H,52,61)(H,59,60)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H5,46,47,53,54,62)/t21-,22?,23?,24?,25?,26-/m0/s1

IUPAC InChI key

IWEGOVKIJZGOSL-RCZRCYCLSA-N
KT5

wwPDB Information

Atom count

128 (74 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned