SRG

(2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count4
Bond Count74
Aromatic Bond Count0
2D diagram of SRG
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid
SynonymsSyringolin A
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid
FormulaC24 H39 N5 O6
Molecular Weight493.596
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCCC=C1)C(C)C)C(C)C)C(C)C
SMILESCACTVS3.341CC(C)[CH]1NC(=O)[CH](NC(=O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)C(C)C)C=CCCNC(=O)C=C1
SMILESOpenEye OEToolkits1.5.0CC(C)C1C=CC(=O)NCCC=CC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O
Canonical SMILESCACTVS3.341 CC(C)[C@@H]\1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C)/C=C/CCNC(=O)/C=C\1
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)[C@H]1C=CC(=O)NCC\C=C\[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O
InChIInChI1.03 InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10?/t16-,17+,19+,20+/m1/s1
InChIKeyInChI1.03 RUWSLQOIGKYPEZ-XQGFKOBESA-N