PRD_000197
概要
名称: | ALPHA LICHENICIDIN PREPEPTIDE |
組成式: | C142 H226 N36 O41 S5 |
化学式量: | 3253.855 |
分子種別: | peptide-like |
ポリマー配列: | 2KT, ILE, DBB, LEU, DHA, DBU, CYS, ALA, ILE, LEU, DAL, LYS, PRO, LEU, GLY, ASN, ASN, GLY, TYR, LEU, CYS, DBB, VAL, DBB, LYS, GLU, CYS, MET, PRO, SER, CYS, ASN |
非ポリマー要素: | |
BIRDクラス: | Antibiotic |
PDB中の表現: | polymer |
化合物の詳細: | LICHENICIDIN VK21 A1 IS A LANTIBIOTIC. THE LANTIBIOTICS ARE ARE CHARACTERIZED BY THIOESTER AMINO ACIDS LANTHIONINE AND/OR METHYLLANTHIONINE. HERE, LICHENICIDIN VK21 IS REPRESENTED BY THE SEQUENCE (SEQRES) |
表記: | LICHENICIDIN VK21 IS A TETRACYCLIC PEPTIDE. POST TRANSLATIONAL MATURATION OF LANTIBIOTICS INVOLVES THE ENZYMIC CONVERSION OF THR, AND SER INTO DEHYDRATED AMINO ACIDS AND THE FORMATION OF THIOETHER BONDS WITH CYSTEINE. THIOETHER BONDS WITH CYSTEINE RESULT IN FOUR RINGS. THIS IS FOLLOWED BY MEMBRANE TRANSLOCATION AND CLEAVAGE OF THE MODIFIED PRECURSOR. |
Families: | FAM_000084 |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C142H224N36O41S5/c1-23-70(15)108(172-114(190)73(18)151-126(202)95-62-222-75(20)111(176-136(212)109(71(16)24-2)173-133(209)100(181)26-4)138(214)163-85(50-66(7)8)120(196)150-72(17)113(189)154-79(25-3)117(193)168-95)135(211)162-87(52-68(11)12)122(198)166-93-60-221-61-94(167-121(197)86(51-67(9)10)159-123(199)88(53-77-37-39-78(180)40-38-77)152-104(185)57-149-116(192)89(54-101(145)182)160-124(200)90(55-102(146)183)153-105(186)58-148-115(191)84(49-65(5)6)161-131(207)98-35-31-46-177(98)140(216)82(157-127(93)203)34-28-30-45-144)130(206)174-112-76(21)224-63-96-128(204)158-83(43-48-220-22)141(217)178-47-32-36-99(178)132(208)165-92(59-179)125(201)170-97(129(205)164-91(142(218)219)56-103(147)184)64-223-74(19)110(175-134(210)107(69(13)14)171-139(112)215)137(213)156-80(33-27-29-44-143)118(194)155-81(119(195)169-96)41-42-106(187)188/h25,37-40,65-71,73-76,80-99,107-112,179-180H,17,23-24,26-36,41-64,143-144H2,1-16,18-22H3,(H2,145,182)(H2,146,183)(H2,147,184)(H,148,191)(H,149,192)(H,150,196)(H,151,202)(H,152,185)(H,153,186)(H,154,189)(H,155,194)(H,156,213)(H,157,203)(H,158,204)(H,159,199)(H,160,200)(H,161,207)(H,162,211)(H,163,214)(H,164,205)(H,165,208)(H,166,198)(H,167,197)(H,168,193)(H,169,195)(H,170,201)(H,171,215)(H,172,190)(H,173,209)(H,174,206)(H,175,210)(H,176,212)(H,187,188)(H,218,219)/p+2/b79-25-/t70-,71-,73-,74+,75+,76+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,107-,108-,109-,110+,111+,112+/m0/s1 |
InChIKey | InChI | 1.03 | OTQJCXKLCYCVJA-OSKCRGHNSA-P |
SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CS[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)C(=O)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NC(=C)C(=O)N\C(=C/C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]2CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCC[NH3+])NC2=O)C(=O)N[C@@H]5[C@@H](C)SC[C@@H]6NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](NC(=O)[C@@H](NC5=O)C(C)C)[C@@H](C)SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCSC)NC6=O)C(=O)N[C@@H](CC(N)=O)C(O)=O |
SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)[CH]1CS[CH](C)[CH](NC(=O)[CH](NC(=O)C(=O)CC)[CH](C)CC)C(=O)N[CH](CC(C)C)C(=O)NC(=C)C(=O)NC(=CC)C(=O)N1)C(=O)N[CH](CC(C)C)C(=O)N[CH]2CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)CNC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(N)=O)NC(=O)CNC(=O)[CH](CC(C)C)NC(=O)[CH]4CCCN4C(=O)[CH](CCCC[NH3+])NC2=O)C(=O)N[CH]5[CH](C)SC[CH]6NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH](NC5=O)C(C)C)[CH](C)SC[CH](NC(=O)[CH](CO)NC(=O)[CH]7CCCN7C(=O)[CH](CCSC)NC6=O)C(=O)N[CH](CC(N)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)CCCC[NH3+])CC(C)C)CC(=O)N)CC(=O)N)Cc3ccc(cc3)O)CC(C)C)C(=O)N[C@@H]4C(SC[C@H]5C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@@H](CSC([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CCC(=O)O)CCCC[NH3+])NC(=O)[C@@H](NC4=O)C(C)C)C)C(=O)N[C@@H](CC(=O)N)C(=O)O)CO)CCSC)C)NC(=O)[C@H](C)NC(=O)[C@@H]7CSC([C@H](C(=O)N[C@H](C(=O)NC(=C)C(=O)N/C(=C\C)/C(=O)N7)CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C(=O)CC)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)CCCC[NH3+])CC(C)C)CC(=O)N)CC(=O)N)Cc3ccc(cc3)O)CC(C)C)C(=O)NC4C(SCC5C(=O)NC(C(=O)N6CCCC6C(=O)NC(C(=O)NC(CSC(C(C(=O)NC(C(=O)NC(C(=O)N5)CCC(=O)O)CCCC[NH3+])NC(=O)C(NC4=O)C(C)C)C)C(=O)NC(CC(=O)N)C(=O)O)CO)CCSC)C)NC(=O)C(C)NC(=O)C7CSC(C(C(=O)NC(C(=O)NC(=C)C(=O)NC(=CC)C(=O)N7)CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(=O)CC)C |