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CYCLOVIOLACIN O2
FEATURES
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NAMES
  • Cycloviolacin O2
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N4CCC[C@H]4C(=O)N2)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC3=O)NC(=O)CNC1=O
InChI
InChI=1S/C133H209N37O40S6/c1-14-65(9)102-126(203)143-50-97(179)146-87-57-211-216-62-92(132(209)210)162-125(202)94-33-26-43-169(94)130(207)104(67(11)16-3)163-98(180)51-142-107(184)81(47-95(137)177)151-108(185)77(31-24-42-140-133(138)139)147-112(189)79(45-70-34-36-72(176)37-35-70)150-121(198)89-59-213-215-61-91(123(200)167-103(66(10)15-2)129(206)157-86(56-175)116(193)155-82(52-171)114(191)144-69(13)106(183)166-102)160-124(201)93-32-25-44-170(93)131(208)105(68(12)17-4)168-113(190)80(46-71-49-141-74-28-19-18-27-73(71)74)152-127(204)100(63(5)6)165-122(199)90(159-117(194)84(54-173)154-110(187)78(38-39-99(181)182)145-96(178)48-136)60-214-212-58-88(158-118(195)85(55-174)156-119(87)196)120(197)149-75(29-20-22-40-134)109(186)153-83(53-172)115(192)148-76(30-21-23-41-135)111(188)164-101(64(7)8)128(205)161-89/h18-19,27-28,34-37,49,63-69,75-94,100-105,141,171-176H,14-17,20-26,29-33,38-48,50-62,134-136H2,1-13H3,(H2,137,177)(H,142,184)(H,143,203)(H,144,191)(H,145,178)(H,146,179)(H,147,189)(H,148,192)(H,149,197)(H,150,198)(H,151,185)(H,152,204)(H,153,186)(H,154,187)(H,155,193)(H,156,196)(H,157,206)(H,158,195)(H,159,194)(H,160,201)(H,161,205)(H,162,202)(H,163,180)(H,164,188)(H,165,199)(H,166,183)(H,167,200)(H,168,190)(H,181,182)(H,209,210)(H4,138,139,140)/t65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-/m0/s1
MOLECULAR FORMULA
C133H209N37O40S6
CROSS REFERENCES
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CYCLOVIOLACIN O2

Compound Synopsis

OVERVIEW
PROPERTIES
Molecular weight 3156.38
AlogP -13.04
HBond donors 48
HBond acceptors 77
Atoms 425
Contains toxicophore No
Contains PAINS No
Commercially available Unknown
Property color indications are based on Lipinski's Ro5.
PROTEIN TARGETS
No information about proteins targeted by CYCLOVIOLACIN O2.