PRD_000734
Summary
| Name: | ALL-D KALATA B1 |
| Formula: | C117 H180 N35 O39 S6 |
| Fomular weight: | 2893.282 |
| Component type: | peptide-like |
| Polymer sequences: | DCY, GLY, DGL, DTH, DCY, DVA, GLY, GLY, DTH, DCY, DSG, DTH, DPR, GLY, DCY, DTH, DCY, DSN, DTR, DPR, DVA, DCY, DTH, DAR, DSG, GLY, DLE, DPR, DVA |
| Non-polymer components: | |
| BIRD class: | Antimicrobial, Antitumor |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C117H179N35O39S6/c1-49(2)32-65-114(189)150-29-18-24-75(150)105(180)144-86(51(5)6)108(183)137-68-43-192-193-44-69-101(176)147-91(56(12)157)113(188)140-71-46-195-196-47-72(141-112(187)90(55(11)156)146-96(171)62(26-27-84(166)167)129-80(162)39-126-94(68)169)102(177)143-85(50(3)4)107(182)128-37-79(161)124-38-83(165)142-88(53(9)154)110(185)139-70(99(174)134-64(35-78(119)160)97(172)149-92(57(13)158)116(191)152-31-17-23-74(152)104(179)127-41-82(164)131-69)45-194-197-48-73(103(178)148-89(54(10)155)111(186)132-61(22-16-28-122-117(120)121)95(170)133-63(34-77(118)159)93(168)125-40-81(163)130-65)138-109(184)87(52(7)8)145-106(181)76-25-19-30-151(76)115(190)66(135-98(173)67(42-153)136-100(71)175)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,49-57,61-76,85-92,123,153-158H,16-19,22-35,37-48H2,1-13H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,168)(H,126,169)(H,127,179)(H,128,182)(H,129,162)(H,130,163)(H,131,164)(H,132,186)(H,133,170)(H,134,174)(H,135,173)(H,136,175)(H,137,183)(H,138,184)(H,139,185)(H,140,188)(H,141,187)(H,142,165)(H,143,177)(H,144,180)(H,145,181)(H,146,171)(H,147,176)(H,148,178)(H,149,172)(H,166,167)(H4,120,121,122)/p+1/t53-,54-,55-,56-,57-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-,89-,90-,91-,92-/m1/s1 |
| InChIKey | InChI | 1.03 | HWCVTYJVEWESOJ-OPQUNZKSSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](NC(=O)[C@H]2CSSC[C@H]3NC(=O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](NC(=O)[C@H]4CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@H](CCC(O)=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@H]6CCCN6C(=O)[C@H](NC(=O)[C@@H](CC(N)=O)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@H](Cc7c[nH]c8ccccc78)C(=O)N9CCC[C@@H]9C(=O)N[C@H](C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH]1NC(=O)CNC(=O)[CH](CC(N)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(=O)[CH]2CSSC[CH]3NC(=O)[CH](NC(=O)CNC(=O)CNC(=O)[CH](NC(=O)[CH]4CSSC[CH](NC(=O)[CH](NC(=O)[CH](CSSC[CH](NC(=O)[CH](NC(=O)[CH]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[CH](CCC(O)=O)C(=O)N[CH]([CH](C)O)C(=O)N4)NC(=O)CNC(=O)[CH]6CCCN6C(=O)[CH](NC(=O)[CH](CC(N)=O)NC3=O)[CH](C)O)[CH](C)O)C(=O)N[CH](CO)C(=O)N[CH](Cc7c[nH]c8ccccc78)C(=O)N9CCC[CH]9C(=O)N[CH](C(C)C)C(=O)N2)C(C)C)[CH](C)O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H]1C(=O)N[C@@H]2CSSC[C@@H]3C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N4CCC[C@@H]4C(=O)N[C@@H](C(=O)N[C@@H]5CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC[C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)N1)C(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC5=O)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N6CCC[C@@H]6C(=O)N[C@@H](C(=O)N3)C(C)C)Cc7c[nH]c8c7cccc8)CO)[C@@H](C)O)NC(=O)CNC(=O)[C@H]9CCCN9C(=O)[C@H](NC(=O)[C@H](NC2=O)CC(=O)N)[C@@H](C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=[NH2+])N)[C@@H](C)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=[NH2+])N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O)CO)Cc7c[nH]c8c7cccc8)C(C)C)C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)C(C)O)C(C)C |
