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概要配置情報関連するPDBエントリー

PRD_000196

概要
名称:EPILANCIN 15X
組成式:C145 H241 N41 O33 S3
化学式量:3182.915
分子種別:peptide-like
ポリマー配列:2OP, ALA, DHA, ILE, VAL, LYS, DBU, DBU, ILE, LYS, ALA, DAL, LYS, LYS, LEU, CYS, ARG, GLY, PHE, DBB, LEU, DBB, CYS, GLY, CYS, HIS, PHE, DBU, GLY, LYS, LYS
非ポリマー要素:
BIRDクラス:Lantibiotic
PDB中の表現:polymer
化合物の詳細:EPILANCIN 15X IS A LINEAR TYPE A LANTIBIOTIC, A CLASS OF ANTIBIOTICS CHARACTERIZED BY THIOESTER AMINO ACIDS LANTHIONINE AND/OR METHYLLANTHIONINE. HERE, EPILANCIN 15X IS REPRESENTED BY THE SEQUENCE (SEQRES)
表記:Epilancin 15X is a tricyclic peptide. thioether bonds with cysteine result in three rings along the peptide chain. 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. 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[(5S)-5-[[(2S)-6-azaniumyl-2-[2-[[(Z)-2-[[(2S)-2-[[(2S)-2-[[(1R,7R,11S,14S,17S)-17-[[(2S)-2-[2-[[(2S)-2-[[(3R,6S,9S,12S,15S)-15-[[(2S)-2-[[(2S)-6-azaniumyl-2-[[(2S,3S)-2-[[(Z)-2-[[(Z)-2-[[(2S)-6-azaniumyl-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[2-[[(2S)-2-[[(2S)-2-oxidanylpropanoyl]amino]propanoyl]amino]prop-2-enoylamino]pentanoyl]amino]butanoyl]amino]hexanoyl]amino]but-2-enoyl]amino]but-2-enoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-9,12-bis(4-azaniumylbutyl)-6-(2-methylpropyl)-5,8,11,14-tetrakis(oxidanylidene)-1-thia-4,7,10,13-tetrazacyclohexadec-3-yl]carbonylamino]-5-[[azaniumylidene(azanyl)methyl]amino]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-10,18-dimethyl-14-(2-methylpropyl)-2,5,13,16,22-pentakis(oxidanylidene)-9,19-dithia-3,6,12,15,21-pentazabicyclo[9.9.2]docosan-7-yl]carbonylamino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]but-2-enoyl]amino]ethanoylamino]hexanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]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/C145H233N41O33S3/c1-20-79(12)113(184-125(199)92(24-5)167-124(198)91(23-4)168-128(202)98(52-35-41-59-150)172-139(213)112(78(10)11)182-141(215)114(80(13)21-2)183-119(193)83(16)160-117(191)81(14)161-120(194)84(17)187)140(214)173-95(49-32-38-56-147)126(200)162-82(15)118(192)179-105-71-220-72-106(180-131(205)100(62-76(6)7)175-130(204)97(51-34-40-58-149)170-129(203)96(171-136(105)210)50-33-39-57-148)137(211)169-93(54-43-61-155-145(152)153)122(196)157-69-110(189)164-102(64-87-44-27-25-28-45-87)135(209)186-115-85(18)221-73-107-123(197)158-70-111(190)165-108(74-222-86(19)116(143(217)181-107)185-134(208)101(63-77(8)9)178-142(115)216)138(212)177-104(66-89-67-154-75-159-89)133(207)176-103(65-88-46-29-26-30-47-88)132(206)166-90(22-3)121(195)156-68-109(188)163-94(48-31-37-55-146)127(201)174-99(144(218)219)53-36-42-60-151/h22-30,44-47,67,75-82,84-86,93-108,112-116,187H,16,20-21,31-43,48-66,68-74,146-151H2,1-15,17-19H3,(H,154,159)(H,156,195)(H,157,196)(H,158,197)(H,160,191)(H,161,194)(H,162,200)(H,163,188)(H,164,189)(H,165,190)(H,166,206)(H,167,198)(H,168,202)(H,169,211)(H,170,203)(H,171,210)(H,172,213)(H,173,214)(H,174,201)(H,175,204)(H,176,207)(H,177,212)(H,178,216)(H,179,192)(H,180,205)(H,181,217)(H,182,215)(H,183,193)(H,184,199)(H,185,208)(H,186,209)(H,218,219)(H4,152,153,155)/p+8/b90-22-,91-23-,92-24-/t79-,80-,81-,82-,84-,85+,86+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,112-,113-,114-,115+,116+/m0/s1
InChIKeyInChI1.03NUJCEAGNKAOTSZ-RXWSLEEHSA-V
SMILES_CANONICALCACTVS3.370CC[C@H](C)[C@H](NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N\C(=C/C)C(=O)N\C(=C/C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC1=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@@H](C)SC[C@@H]4NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC3=O)[C@@H](C)SC[C@H](NC(=O)CNC4=O)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)N[C@@H](Cc6ccccc6)C(=O)N\C(=C/C)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=O
SMILESCACTVS3.370CC[CH](C)[CH](NC(=O)C(=C)NC(=O)[CH](C)NC(=O)[CH](C)O)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)NC(=CC)C(=O)NC(=CC)C(=O)N[CH]([CH](C)CC)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](C)C(=O)N[CH]1CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCCC[NH3+])NC1=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](Cc2ccccc2)C(=O)N[CH]3[CH](C)SC[CH]4NC(=O)[CH](NC(=O)[CH](CC(C)C)NC3=O)[CH](C)SC[CH](NC(=O)CNC4=O)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(=O)N[CH](Cc6ccccc6)C(=O)NC(=CC)C(=O)NCC(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCC[NH3+])CCCC[NH3+])CC(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]3C(SC[C@H]4C(=O)NCC(=O)N[C@@H](CSC([C@H](C(=O)N4)NC(=O)[C@@H](NC3=O)CC(C)C)C)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)N[C@@H](Cc6ccccc6)C(=O)N/C(=C\C)/C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C)NC(=O)/C(=C/C)/NC(=O)/C(=C/C)/NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H](C)O
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCC[NH3+])CCCC[NH3+])CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NC3C(SCC4C(=O)NCC(=O)NC(CSC(C(C(=O)N4)NC(=O)C(NC3=O)CC(C)C)C)C(=O)NC(Cc5c[nH]c[nH+]5)C(=O)NC(Cc6ccccc6)C(=O)NC(=CC)C(=O)NCC(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O)C)NC(=O)C(=CC)NC(=O)C(=CC)NC(=O)C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(=C)NC(=O)C(C)NC(=O)C(C)O

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件を2024-11-06に公開中

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