1GLQ_GTB_A_210
  RCSB PDB12061702373D
Coordinates from PDB:1GLQ:A:210 Model:1 without hydrogens
 30 30  0  0  0  0            999 V2000
   60.2710   10.3730   10.0540   N 0  0  0  0  0  0  0  0  0  0  0  0
   59.8890    9.0110   10.1120   C 0  0  0  0  0  0  0  0  0  0  0  0
   59.9170    8.6840    8.6190   C 0  0  0  0  0  0  0  0  0  0  0  0
   60.1810    7.5330    8.2770   O 0  0  0  0  0  0  0  0  0  0  0  0
   59.7360    9.5830    7.7740   O 0  0  0  0  0  0  0  0  0  0  0  0
   58.5070    8.9020   10.6760   C 0  0  0  0  0  0  0  0  0  0  0  0
   58.1350    7.4420   10.8010   C 0  0  0  0  0  0  0  0  0  0  0  0
   56.8070    7.1960   11.4700   C 0  0  0  0  0  0  0  0  0  0  0  0
   56.0640    8.1030   11.8410   O 0  0  0  0  0  0  0  0  0  0  0  0
   56.6660    5.9050   11.7150   N 0  0  0  0  0  0  0  0  0  0  0  0
   55.4590    5.3220   12.2760   C 0  0  0  0  0  0  0  0  0  0  0  0
   55.8100    4.3740   13.3860   C 0  0  0  0  0  0  0  0  0  0  0  0
   56.7760    3.6310   13.1970   O 0  0  0  0  0  0  0  0  0  0  0  0
   54.7080    4.5330   11.1980   C 0  0  0  0  0  0  0  0  0  0  0  0
   54.0370    5.5530    9.8410   S 0  0  0  0  0  0  0  0  0  0  0  0
   55.0640    4.3310   14.4860   N 0  0  0  0  0  0  0  0  0  0  0  0
   55.3080    3.2900   15.4680   C 0  0  0  0  0  0  0  0  0  0  0  0
   55.7300    3.8870   16.7850   C 0  0  0  0  0  0  0  0  0  0  0  0
   55.7500    3.1400   17.7720   O 0  0  0  0  0  0  0  0  0  0  0  0
   56.0040    5.1010   16.8170   O 0  0  0  0  0  0  0  0  0  0  0  0
   52.4410    5.9310   10.6290   C 0  0  0  0  0  0  0  0  0  0  0  0
   51.6320    4.6700   10.9240   C 0  0  0  0  0  0  0  0  0  0  0  0
   51.2900    4.3320   12.2300   C 0  0  0  0  0  0  0  0  0  0  0  0
   50.5790    3.1690   12.4830   C 0  0  0  0  0  0  0  0  0  0  0  0
   50.2170    2.3270   11.4270   C 0  0  0  0  0  0  0  0  0  0  0  0
   49.5080    1.0300   11.6930   N 0  3  0  0  0  0  0  0  0  0  0  0
   49.3110    0.6860   12.8350   O 0  5  0  0  0  0  0  0  0  0  0  0
   49.2210    0.2700   10.7880   O 0  0  0  0  0  0  0  0  0  0  0  0
   50.5360    2.6870   10.1190   C 0  0  0  0  0  0  0  0  0  0  0  0
   51.2520    3.8440    9.8720   C 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  2  0  0  0  0
M  CHG  2  26   1  27  -1
A    1
N1
A    2
CA1
A    3
C1
A    4
O11
A    5
O12
A    6
CB1
A    7
CG1
A    8
CD1
A    9
OE1
A   10
N2
A   11
CA2
A   12
C2
A   13
O2
A   14
CB2
A   15
SG2
A   16
N3
A   17
CA3
A   18
C3
A   19
O31
A   20
O32
A   21
C'
A   22
C1'
A   23
C2'
A   24
C3'
A   25
C4'
A   26
N41
A   27
O41
A   28
O42
A   29
C5'
A   30
C6'
M  END
>  <InstanceId>
1GLQ_GTB_A_210

>  <ChemCompId>
GTB

>  <PdbId>
1GLQ

>  <ChainId>
A

>  <ResidueNumber>
210

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C17 N4 O8 S

>  <Name>
S-(P-NITROBENZYL)GLUTATHIONE

>  <SystematicName>
(2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C17 H22 N4 O8 S

>  <MolecularWeight>
442.444

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1

>  <InChIKey>
OAWORKDPTSAMBZ-STQMWFEESA-N

>  <SMILES>
c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]

$$$$