Purothionin

Structural Information

Molecular Formula

C₁₉₈H₃₃₂N₆₈O₅₆S₈

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)C(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CCCNC(=N)N)C)CCCNC(=N)N)C)CCC(=O)N)CCCCN)CC(C)C)CC(C)C)CC(=O)N)CC5=CC=C(C=C5)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=N)N)CO)[C@@H](C)O)CC(C)C)CCCNC(=N)N)CC(=O)N)CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)O)CO)CC(C)C)CO)CO

InChI

InChI=1S/C198H332N68O56S8/c1-17-101(12)152-189(317)253-131(86-270)175(303)250-128(83-267)161(289)227-80-148(279)232-121(71-97(4)5)169(297)252-130(85-269)177(305)261-140(192(320)266-69-37-50-141(266)186(314)241-110(41-22-27-59-200)158(286)225-81-149(280)233-127(75-106-38-19-18-20-39-106)191(319)265-68-36-51-142(265)187(315)242-119(193(321)322)44-25-30-62-203)95-330-329-93-138(258-176(304)129(84-268)249-157(285)109(204)40-21-26-58-199)185(313)259-136-91-326-324-89-134(180(308)237-114(168(296)263-152)43-24-29-61-202)254-166(294)117(49-35-67-222-198(216)217)240-183(311)139-94-328-327-92-137(257-174(302)126(77-145(207)276)246-163(291)112(46-32-64-219-195(210)211)231-147(278)79-226-160(288)120(70-96(2)3)248-190(318)153(105(16)272)264-178(306)132(87-271)251-165(293)116(239-182(136)310)48-34-66-221-197(214)215)184(312)245-124(74-107-52-54-108(273)55-53-107)172(300)247-125(76-144(206)275)173(301)244-123(73-99(8)9)171(299)256-135-90-325-323-88-133(179(307)229-102(13)154(282)223-82-150(281)262-151(100(10)11)188(316)260-139)255-170(298)122(72-98(6)7)243-164(292)113(42-23-28-60-201)236-167(295)118(56-57-143(205)274)235-155(283)103(14)228-146(277)78-224-159(287)111(45-31-63-218-194(208)209)234-156(284)104(15)230-162(290)115(238-181(135)309)47-33-65-220-196(212)213/h18-20,38-39,52-55,96-105,109-142,151-153,267-273H,17,21-37,40-51,56-95,199-204H2,1-16H3,(H2,205,274)(H2,206,275)(H2,207,276)(H,223,282)(H,224,287)(H,225,286)(H,226,288)(H,227,289)(H,228,277)(H,229,307)(H,230,290)(H,231,278)(H,232,279)(H,233,280)(H,234,284)(H,235,283)(H,236,295)(H,237,308)(H,238,309)(H,239,310)(H,240,311)(H,241,314)(H,242,315)(H,243,292)(H,244,301)(H,245,312)(H,246,291)(H,247,300)(H,248,318)(H,249,285)(H,250,303)(H,251,293)(H,252,297)(H,253,317)(H,254,294)(H,255,298)(H,256,299)(H,257,302)(H,258,304)(H,259,313)(H,260,316)(H,261,305)(H,262,281)(H,263,296)(H,264,306)(H,321,322)(H4,208,209,218)(H4,210,211,219)(H4,212,213,220)(H4,214,215,221)(H4,216,217,222)/t101-,102-,103-,104-,105+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,151-,152-,153-/m0/s1

InChIKey

OGSCLMKEQJDPEL-QHSSBNOCSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(1R,2aR,4S,5aS,7R,10S,11aS,13S,16S,19S,25S,28S,31R,36R,39R,42S,45S,48S,51S,57S,60S,63R,66S,69S,72S,75R,78S,81S,84S,90S,93S,96S,99S)-10,96-bis(4-aminobutyl)-60,69-bis(2-amino-2-oxoethyl)-93-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-4,42,57,78,84-pentakis(3-carbamimidamidopropyl)-36-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-48-[(1R)-1-hydroxyethyl]-16,19,28,45-tetrakis(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-5a,81,90-trimethyl-25,51,72,99-tetrakis(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-hexatriacontaoxo-11a-propan-2-yl-15a,16a,19a,20a,23a,24a,33,34-octathia-1a,3,4a,6,7a,9,10a,12,13a,15,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-hexatriacontazatetracyclo[61.50.4.47,39.475,102]pentacosahectane-31-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoic acid

Related CIDs

• CID 124201445