Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TLL : Summary

Code

TLL

One-letter code

X

Molecule name

N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
OpenEye OEToolkits 1.9.2 (2S)-2-[[(4S)-4-[[4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

Formula

C25 H32 N8 O9

Formal charge

0

Molecular weight

588.57 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)N=C(NC=3NC2)N)C)CCC(=O)O
SMILES CACTVS 3.385 CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3
SMILES OpenEye OEToolkits 1.9.2 CN1C(CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)22(38)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(37)30-16(24(41)42)6-8-17(34)29-15(23(39)40)7-9-18(35)36/h2-5,14-16,27H,6-11H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,28,31,32,38)/t14-,15-,16-/m0/s1

IUPAC InChI key

VNEFZDDORGCJSD-JYJNAYRXSA-N
TLL

wwPDB Information

Atom count

74 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-31

Last modified at

2014-09-12

Status

Released

Obsoleted

Not Assigned