PRD_000200
概要
| 名称: | Nisin A |
| 組成式: | C141 H233 N41 O38 S7 |
| 化学式量: | 3335.066 |
| 分子種別: | peptide-like |
| ポリマー配列: | ILE, DBU, DAL, ILE, DHA, LEU, CYS, DBB, PRO, GLY, CYS, LYS, DBB, GLY, ALA, LEU, MET, GLY, CYS, ASN, MET, LYS, DBB, ALA, DBB, CYS, ASN, CYS, SER, ILE, HIS, VAL, DHA, 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: | NISIN Z IS A LINEAR TYPE A LANTIBIOTIC, A CLASS OF ANTIBIOTICS CHARACTERIZED BY THIOETHER AMINO ACIDS LANTHIONINE AND/OR METHYLLANTHIONINE. HERE, NISIN Z IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| 表記: | Nisin Z is a heptacyclic peptide. Post Translational maturation of lantibiotics involves the enzymic conversion of Thr, and Ser into dehydrated AA and the formation of thioether bonds with cysteine. Thioether bonds with cysteine result in five cyclic structures along the peptide chain. 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 OEToolkits | 1.7.6 | [(5S)-5-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(1R,4S,7R,11S,14S,17S)-17-[[(2S)-6-azaniumyl-2-[[(2S)-2-[[(2S)-2-[[(3R,9S,12S,15S,21S)-21-[[(2S)-6-azaniumyl-2-[[(3S,7R,13S)-3-[[(3R,6S,12S,15S)-15-[[(Z)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]but-2-enoyl]amino]-12-[(2S)-butan-2-yl]-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetrakis(oxidanylidene)-1-thia-4,7,10,13-tetrazacyclohexadec-3-yl]carbonylamino]-4-methyl-2,9,12-tris(oxidanylidene)-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-7-yl]carbonylamino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexakis(oxidanylidene)-1-thia-4,7,10,13,16,19-hexazacyclodocos-3-yl]carbonylamino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-4-(2-azanyl-2-oxidanylidene-ethyl)-10,14,18-trimethyl-2,5,13,16,22-pentakis(oxidanylidene)-9,19-dithia-3,6,12,15,21-pentazabicyclo[9.9.2]docosan-7-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-3-methyl-butanoyl]amino]prop-2-enoylamino]-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 |
| InChI | InChI | 1.03 | InChI=1S/C141H229N41O38S7/c1-24-67(11)103(147)133(211)159-79(27-4)116(194)171-91-57-223-58-92(172-121(199)86(48-65(7)8)166-113(191)72(16)155-136(214)105(68(12)25-2)177-130(91)208)131(209)181-110-77(21)227-60-93(157-102(188)55-150-132(210)97-38-34-44-182(97)140(110)218)126(204)161-81(36-29-32-42-143)118(196)179-107-74(18)224-59-94(158-101(187)54-149-115(193)82(39-45-221-22)162-120(198)85(47-64(5)6)165-111(189)70(14)153-100(186)53-151-134(107)212)127(205)167-88(50-98(145)184)122(200)163-83(40-46-222-23)117(195)160-80(35-28-31-41-142)119(197)180-108-75(19)226-62-96-128(206)168-89(51-99(146)185)123(201)173-95(61-225-76(20)109(139(217)174-96)178-114(192)73(17)156-138(108)216)129(207)170-90(56-183)125(203)176-106(69(13)26-3)137(215)169-87(49-78-52-148-63-152-78)124(202)175-104(66(9)10)135(213)154-71(15)112(190)164-84(141(219)220)37-30-33-43-144/h27,52,63-70,73-77,80-97,103-110,183H,15-16,24-26,28-51,53-62,142-144,147H2,1-14,17-23H3,(H2,145,184)(H2,146,185)(H,148,152)(H,149,193)(H,150,210)(H,151,212)(H,153,186)(H,154,213)(H,155,214)(H,156,216)(H,157,188)(H,158,187)(H,159,211)(H,160,195)(H,161,204)(H,162,198)(H,163,200)(H,164,190)(H,165,189)(H,166,191)(H,167,205)(H,168,206)(H,169,215)(H,170,207)(H,171,194)(H,172,199)(H,173,201)(H,174,217)(H,175,202)(H,176,203)(H,177,208)(H,178,192)(H,179,196)(H,180,197)(H,181,209)(H,219,220)/p+4/b79-27+/t67-,68-,69-,70-,73-,74+,75+,76+,77+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,103-,104-,105-,106-,107+,108+,109+,110+/m0/s1 |
| InChIKey | InChI | 1.03 | PWFSAVZKCGCNRK-BPOGWINFSA-R |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](N)C(=O)N\C(=C\C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C(=C)NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H]2[C@@H](C)SC[C@H](NC(=O)CNC(=O)[C@@H]3CCCN3C2=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]4[C@@H](C)SC[C@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC4=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]5[C@@H](C)SC[C@@H]6NC(=O)[C@H](NC(=O)[C@H](C)NC5=O)[C@@H](C)SC[C@H](NC(=O)[C@H](CC(N)=O)NC6=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc7c[nH]c[nH+]7)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCC[NH3+])C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](N)C(=O)NC(=CC)C(=O)N[CH]1CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)C(=C)NC(=O)[CH](NC1=O)[CH](C)CC)C(=O)N[CH]2[CH](C)SC[CH](NC(=O)CNC(=O)[CH]3CCCN3C2=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH]4[CH](C)SC[CH](NC(=O)CNC(=O)[CH](CCSC)NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)CNC4=O)C(=O)N[CH](CC(N)=O)C(=O)N[CH](CCSC)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH]5[CH](C)SC[CH]6NC(=O)[CH](NC(=O)[CH](C)NC5=O)[CH](C)SC[CH](NC(=O)[CH](CC(N)=O)NC6=O)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)CC)C(=O)N[CH](Cc7c[nH]c[nH+]7)C(=O)N[CH](C(C)C)C(=O)NC(=C)C(=O)N[CH](CCCC[NH3+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H]1C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@@H](CSC[C@H](C(=O)N1)NC(=O)/C(=C/C)/NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]2C(SC[C@H](NC(=O)CNC(=O)[C@@H]3CCCN3C2=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]4C(SC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]5C(SC[C@H]6C(=O)N[C@H](C(=O)N[C@@H](CSC([C@H](C(=O)N6)NC(=O)[C@@H](NC5=O)C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc7c[nH]c[nH+]7)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)CC(=O)N)C)C)C)CC(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC(=C)C(=O)NC(C(=O)NC(CSCC(C(=O)N1)NC(=O)C(=CC)NC(=O)C(C(C)CC)N)C(=O)NC2C(SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(CCCC[NH3+])C(=O)NC4C(SCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NC(CCCC[NH3+])C(=O)NC5C(SCC6C(=O)NC(C(=O)NC(CSC(C(C(=O)N6)NC(=O)C(NC5=O)C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(Cc7c[nH]c[nH+]7)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCC[NH3+])C(=O)O)CC(=O)N)C)C)C)CC(C)C |
