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- BIRD-PRD_000752: CIRCULIN A -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000752
StatusStatus: REF ONLY
NameCIRCULIN A

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BIRD information

TypeCyclic peptide / Antimicrobial / Antitumor
DownloadsMolecular definition / Chemical definition
Source

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Chemical information

Composition
Formula: C134H211N38O38S6 / Formula weight: 3154.731
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.370CC[CH](C)[CH]1NC(=O)[CH]2CSSC[CH]3NC(=O)[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]4CSSC[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(=O)CNC(=O)[CH](CSSC[CH](NC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)[CH](CO)NC1=O)C(=O)N[CH](CO)C(=O)N4)NC(=O)[CH]5CCCN5C(=O)[CH](NC(=O)CNC(=O)[CH](CC(N)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc6ccc(O)cc6)NC3=O)[CH](C)CC)C(=O)N[CH](C(C)C)C(=O)N[CH](Cc7c[nH]c8ccccc78)C(=O)N[CH]([CH](C)CC)C(=O)N9CCC[CH]9C(=O)N2)C(C)C
OpenEye OEToolkits 1.7.6CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)Cc6c[nH]c7c6cccc7)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC(=O)N)CCCNC(=[NH2+])N)Cc9ccc(cc9)O)C(C)C)CCCC[NH3+])CC(=O)N)CCCC[NH3+])NC(=O)C(NC2=O)CO)CO)CCC(=O)O)CC(C)C)C)C)CO

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc6ccc(O)cc6)NC3=O)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N9CCC[C@H]9C(=O)N2)C(C)C
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)Cc6c[nH]c7c6cccc7)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)CC(=O)N)CCCNC(=[NH2+])N)Cc9ccc(cc9)O)C(C)C)CCCC[NH3+])CC(=O)N)CCCC[NH3+])NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)CC(C)C)C)C)CO

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InChI

InChI 1.03InChI=1S/C134H208N38O38S6/c1-15-66(10)104-131(208)160-85(54-173)119(196)147-69(13)107(184)146-70(14)108(185)153-80(45-63(4)5)109(186)143-52-99(180)149-89-58-212-211-57-88-111(188)145-51-98(179)148-79(38-39-101(182)183)114(191)158-86(55-174)120(197)162-92-61-215-213-59-90(161-121(198)87(56-175)159-122(89)199)123(200)152-76(29-20-22-40-135)112(189)156-84(49-97(138)178)117(194)150-77(30-21-23-41-136)115(192)167-103(65(8)9)130(207)165-91(60-214-216-62-93(126(203)169-104)164-128(205)95-33-26-44-172(95)133(210)106(68(12)17-3)170-118(195)82(157-129(206)102(64(6)7)168-125(92)202)47-72-50-142-75-28-19-18-27-74(72)75)124(201)154-81(46-71-34-36-73(176)37-35-71)116(193)151-78(31-24-42-141-134(139)140)113(190)155-83(48-96(137)177)110(187)144-53-100(181)166-105(67(11)16-2)132(209)171-43-25-32-94(171)127(204)163-88/h18-19,27-28,34-37,50,63-70,76-95,102-106,142,173-176H,15-17,20-26,29-33,38-49,51-62,135-136H2,1-14H3,(H2,137,177)(H2,138,178)(H,143,186)(H,144,187)(H,145,188)(H,146,184)(H,147,196)(H,148,179)(H,149,180)(H,150,194)(H,151,193)(H,152,200)(H,153,185)(H,154,201)(H,155,190)(H,156,189)(H,157,206)(H,158,191)(H,159,199)(H,160,208)(H,161,198)(H,162,197)(H,163,204)(H,164,205)(H,165,207)(H,166,181)(H,167,192)(H,168,202)(H,169,203)(H,170,195)(H,182,183)(H4,139,140,141)/p+3/t66-,67-,68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-,103-,104-,105-,106-/m0/s1

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InChIKey

InChI 1.03OEDKDVKQFDPTHK-UBIDWWFKSA-Q

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PDB entries

Showing all 1 items

PDB-1bh4:
CIRCULIN A FROM CHASSALIA PARVIFLORA, NMR, 12 STRUCTURES

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