GTD

1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE

Created: 1999-07-08
Last modified:  2021-03-13

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count2
Bond Count55
Aromatic Bond Count0
2D diagram of GTD
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE
Synonyms(S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2,4,6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO)-5-OXOPENTANOIC ACID
Systematic Name (OpenEye OEToolkits)(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(2,4,6-trinitro-1-cyclohexa-2,5-dienyl)sulfanyl]propan-2-yl]amino]-5-oxo-pentanoic acid
FormulaC16 H20 N6 O12 S
Molecular Weight520.428
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=[N+]([O-])C1=CC([N+]([O-])=O)C=C([N+]([O-])=O)C1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
SMILESCACTVS3.341N[CH](CCC(=O)N[CH](CS[CH]1C(=C[CH](C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.5.0C1=C(C(C(=CC1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
Canonical SMILESCACTVS3.341 N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1C(=C[C@@H](C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C1=C(C(C(=CC1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C16H20N6O12S/c17-8(16(27)28)1-2-12(23)19-9(15(26)18-5-13(24)25)6-35-14-10(21(31)32)3-7(20(29)30)4-11(14)22(33)34/h3-4,7-9,14H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7-,8-,9-,14+/m0/s1
InChIKeyInChI1.03 VQUXYLXGOSJDJJ-OSGJSWLFSA-N