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概要配置情報関連するPDBエントリー

PRD_000198

概要
名称:BETA LICHENICIDIN PREPEPTIDE
組成式:C133 H200 N36 O37 S4
化学式量:3023.49
分子種別:peptide-like
ポリマー配列:2KT, DBU, PRO, ALA, DBU, DBU, DAL, DHA, TRP, THR, CYS, ILE, DBU, ALA, GLY, VAL, DBU, VAL, DAL, ALA, SER, LEU, CYS, PRO, DBB, DBU, LYS, CYS, DBB, SER, ARG, CYS
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 A2 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

プログラムバージョン表記
OpenEye OEToolkits1.7.6[[3-[(3R,6S,9S,12S)-12-[[(3R,6S,9Z,12S)-6-(4-azaniumylbutyl)-9-ethylidene-12-[[(2S)-1-[[(3R,6S,9S,12S,15S)-9-(hydroxymethyl)-15-[[(2S)-2-[[(Z)-2-[[(2S)-2-[2-[[(2S)-2-[[(Z)-2-[[(2S,3S)-2-[[(3R,6S,9S,15S)-9-(1H-indol-3-ylmethyl)-12-methylidene-6-[(1R)-1-oxidanylethyl]-5,8,11,14-tetrakis(oxidanylidene)-15-[[(Z)-2-[[(Z)-2-[[(2S)-2-[[(2S)-1-[(Z)-2-(2-oxidanylidenebutanoylamino)but-2-enoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]but-2-enoyl]amino]but-2-enoyl]amino]-1-thia-4,7,10,13-tetrazacyclohexadec-3-yl]carbonylamino]-3-methyl-pentanoyl]amino]but-2-enoyl]amino]propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]but-2-enoyl]amino]-3-methyl-butanoyl]amino]-12-methyl-6-(2-methylpropyl)-5,8,11,14-tetrakis(oxidanylidene)-1-thia-4,7,10,13-tetrazacyclohexadec-3-yl]carbonyl]pyrrolidin-2-yl]carbonylamino]-13-methyl-5,8,11-tris(oxidanylidene)-1-thia-4,7,10-triazacyclotridec-3-yl]carbonylamino]-3-carboxy-9-(hydroxymethyl)-13-methyl-5,8,11-tris(oxidanylidene)-1-thia-4,7,10-triazacyclotridec-6-yl]propylamino]-azanyl-methylidene]azanium

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C133H198N36O37S4/c1-23-63(15)98(164-119(192)88-56-207-54-86(117(190)141-65(17)104(177)152-83(114(187)165-99(68(20)172)127(200)159-88)49-71-50-138-79-39-32-31-38-72(71)79)156-109(182)75(26-4)145-107(180)74(25-3)144-103(176)67(19)143-121(194)92-42-36-46-168(92)130(203)78(29-7)149-123(196)94(173)30-8)126(199)147-73(24-2)106(179)140-64(16)102(175)139-51-95(174)162-96(61(11)12)124(197)146-77(28-6)110(183)163-97(62(13)14)125(198)158-87-55-208-57-90(160-113(186)82(48-60(9)10)153-116(189)84(52-170)154-105(178)66(18)142-118(87)191)131(204)169-47-37-43-93(169)122(195)167-101-70(22)209-58-89(157-111(184)80(40-33-34-44-134)150-108(181)76(27-5)148-128(101)201)120(193)166-100-69(21)210-59-91(132(205)206)161-112(185)81(41-35-45-137-133(135)136)151-115(188)85(53-171)155-129(100)202/h24-29,31-32,38-39,50,60-64,66-70,80-93,96-101,138,170-172H,17,23,30,33-37,40-49,51-59,134H2,1-16,18-22H3,(H,139,175)(H,140,179)(H,141,190)(H,142,191)(H,143,194)(H,144,176)(H,145,180)(H,146,197)(H,147,199)(H,148,201)(H,149,196)(H,150,181)(H,151,188)(H,152,177)(H,153,189)(H,154,178)(H,155,202)(H,156,182)(H,157,184)(H,158,198)(H,159,200)(H,160,186)(H,161,185)(H,162,174)(H,163,183)(H,164,192)(H,165,187)(H,166,193)(H,167,195)(H,205,206)(H4,135,136,137)/p+2/b73-24-,74-25-,75-26-,76-27-,77-28-,78-29-/t63-,64-,66-,67-,68+,69+,70+,80-,81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,93-,96-,97-,98-,99-,100+,101+/m0/s1
InChIKeyInChI1.03QWPCKGOSWUKSIQ-ADMANRAYSA-P
SMILES_CANONICALCACTVS3.370CC[C@H](C)[C@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)C(/NC(=O)C(/NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(/NC(=O)C(=O)CC)=C/C)=C/C)=C/C)C(=O)NC(=C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N\C(=C/C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]5CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC5=O)C(=O)N6CCC[C@H]6C(=O)N[C@@H]7[C@@H](C)SC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(/NC7=O)=C/C)C(=O)N[C@@H]8[C@@H](C)SC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC8=O)C(O)=O
SMILESCACTVS3.370CC[CH](C)[CH](NC(=O)[CH]1CSC[CH](NC(=O)C(NC(=O)C(NC(=O)[CH](C)NC(=O)[CH]2CCCN2C(=O)C(NC(=O)C(=O)CC)=CC)=CC)=CC)C(=O)NC(=C)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH]([CH](C)O)C(=O)N1)C(=O)NC(=CC)C(=O)N[CH](C)C(=O)NCC(=O)N[CH](C(C)C)C(=O)NC(=CC)C(=O)N[CH](C(C)C)C(=O)N[CH]5CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(=O)[CH](C)NC5=O)C(=O)N6CCC[CH]6C(=O)N[CH]7[CH](C)SC[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)C(NC7=O)=CC)C(=O)N[CH]8[CH](C)SC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC8=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC[C@H](C)[C@@H](C(=O)N/C(=C\C)/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N/C(=C\C)/C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)CO)CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3C(SC[C@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC3=O)CCCC[NH3+])C(=O)N[C@@H]4C(SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CO)CCCNC(=[NH2+])N)C(=O)O)C)C)NC(=O)[C@@H]5CSC[C@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)[C@@H](C)O)Cc6c[nH]c7c6cccc7)NC(=O)/C(=C/C)/NC(=O)/C(=C/C)/NC(=O)[C@H](C)NC(=O)[C@@H]8CCCN8C(=O)/C(=C/C)/NC(=O)C(=O)CC
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)NC(=CC)C(=O)NC(C)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(=CC)C(=O)NC(C(C)C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C)CO)CC(C)C)C(=O)N2CCCC2C(=O)NC3C(SCC(NC(=O)C(NC(=O)C(=CC)NC3=O)CCCC[NH3+])C(=O)NC4C(SCC(NC(=O)C(NC(=O)C(NC4=O)CO)CCCNC(=[NH2+])N)C(=O)O)C)C)NC(=O)C5CSCC(C(=O)NC(=C)C(=O)NC(C(=O)NC(C(=O)N5)C(C)O)Cc6c[nH]c7c6cccc7)NC(=O)C(=CC)NC(=O)C(=CC)NC(=O)C(C)NC(=O)C8CCCN8C(=O)C(=CC)NC(=O)C(=O)CC

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件を2024-07-17に公開中

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