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Substance Name: Phytotoxin PKZh 1 (Verticillium dahliae peptide moiety) 27
RN: 80902-44-9
InChIKey: DALWTIRWEGEAOE-CKARWHBZSA-N

Molecular Formula

  • C119-H192-N36-O43-S3

Molecular Weight

  • 2911.2328
 
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Names and Synonyms

  • Phytotoxin PKZh 1 (Verticillium dahliae peptide moiety) 27

Registry Numbers

CAS Registry Number

  • 80902-44-9

System Generated Number

  • 0080902449

Structure Descriptors

InChI

1S/C119H192N36O43S3/c1-13-57(8)93(113(192)131-47-85(165)136-73(40-61-22-24-63(160)25-23-61)105(184)144-72(39-54(2)3)98(177)130-46-84(164)134-64(21-18-37-128-119(125)126)99(178)133-58(9)96(175)154-94(59(10)158)116(195)146-75(42-82(124)162)106(185)143-71(118(197)198)29-33-89(171)172)151-86(166)48-129-97(176)70(34-38-199-12)140-110(189)77(49-156)147-100(179)65(19-14-16-35-120)137-102(181)69(28-32-88(169)170)142-115(194)92(56(6)7)153-117(196)95(60(11)159)155-107(186)74(41-62-45-127-53-132-62)145-111(190)79-51-200-201-52-80(112(191)148-78(50-157)109(188)139-67(104(183)150-79)26-30-81(123)161)149-101(180)66(20-15-17-36-121)138-103(182)68(27-31-87(167)168)141-114(193)91(55(4)5)152-108(187)76(43-90(173)174)135-83(163)44-122/h22-25,45,53-60,64-80,91-95,156-160H,13-21,26-44,46-52,120-122H2,1-12H3,(H2,123,161)(H2,124,162)(H,127,132)(H,129,176)(H,130,177)(H,131,192)(H,133,178)(H,134,164)(H,135,163)(H,136,165)(H,137,181)(H,138,182)(H,139,188)(H,140,189)(H,141,193)(H,142,194)(H,143,185)(H,144,184)(H,145,190)(H,146,195)(H,147,179)(H,148,191)(H,149,180)(H,150,183)(H,151,166)(H,152,187)(H,153,196)(H,154,175)(H,155,186)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,197,198)(H4,125,126,128)/t57-,58-,59+,60+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,91-,92-,93-,94-,95-/m0/s1

InChIKey

DALWTIRWEGEAOE-CKARWHBZSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N2)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O