GDT

(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-ox obutan-2-yl]dodeca-2,4-dienamide

Created: 2007-11-20
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count5
Bond Count81
Aromatic Bond Count0
2D diagram of GDT
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Chemical Component Summary

Name(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-ox obutan-2-yl]dodeca-2,4-dienamide
SynonymsGlidobactin A
Systematic Name (OpenEye OEToolkits)(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-butan-2-yl]dodeca-2,4-dienamide
FormulaC27 H44 N4 O6
Molecular Weight520.661
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(\C=C\C=C\CCCCCCC)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC(O)C1)C)C(O)C
SMILESCACTVS3.341CCCCCCCC=CC=CC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCNC(=O)C=C[CH](C)NC1=O
SMILESOpenEye OEToolkits1.5.0CCCCCCCC=CC=CC(=O)NC(C(C)O)C(=O)NC1CC(CCNC(=O)C=CC(NC1=O)C)O
Canonical SMILESCACTVS3.341 CCCCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCC\C=C\C=C\C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@H](CCNC(=O)C=C[C@@H](NC1=O)C)O
InChIInChI1.03 InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14+/t19-,20+,21-,22-,25-/m0/s1
InChIKeyInChI1.03 TYGJUQYJMIOZLZ-HXSKNMNHSA-N

Related Resource References

Resource NameReference
PubChem 6505332
ChEMBL CHEMBL1233002