Phoratoxin

Structural Information

Molecular Formula

C₂₀₃H₃₂₃N₆₅O₆₃S₆

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)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N3)C(C)C)CCCNC(=N)N)CO)CC5=CC=CC=C5)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C2=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C)CCCNC(=N)N)CC(=O)N)[C@@H](C)CC)CC7=CC=C(C=C7)O)CC(=O)N)[C@@H](C)O)C)CCCCN)CC(C)C)CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC8=CNC9=CC=CC=C98)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)CCCCN)[C@@H](C)O)CO)[C@@H](C)CC

InChI

InChI=1S/C203H323N65O63S6/c1-18-96(8)153-190(320)247-122(67-107-52-54-110(279)55-53-107)174(304)245-126(72-144(211)282)179(309)263-158(103(15)276)195(325)256-138-91-336-333-88-135(255-189(319)152(95(6)7)259-187(317)140-50-37-63-267(140)198(328)119(49-36-62-221-203(216)217)240-180(310)132(85-272)233-147(285)78-224-145(283)76-223-146(284)77-225-164(294)121(66-106-39-22-21-23-40-106)242-170(300)118(238-184(138)314)48-35-61-220-202(214)215)182(312)230-99(11)161(291)235-114(44-27-31-57-205)168(298)241-120(65-94(4)5)173(303)250-129(82-269)165(295)227-80-149(287)234-134-87-332-337-92-139(199(329)268-64-38-51-141(268)188(318)264-159(104(16)277)196(326)266-160(105(17)278)197(327)265-157(102(14)275)193(323)231-100(12)162(292)236-117(47-34-60-219-201(212)213)169(299)243-125(71-143(210)281)178(308)261-153)257-186(316)137(254-181(311)133(86-273)249-163(293)112(208)42-26-30-56-204)90-335-334-89-136(253-171(301)115(45-28-32-58-206)239-194(324)156(101(13)274)258-150(288)81-228-167(297)131(84-271)252-191(321)154(97(9)19-2)262-192(322)155(98(10)20-3)260-172(302)116(237-183(134)313)46-29-33-59-207)185(315)246-127(73-151(289)290)177(307)251-130(83-270)166(296)226-79-148(286)232-123(68-108-74-222-113-43-25-24-41-111(108)113)175(305)244-124(70-142(209)280)176(306)248-128(200(330)331)69-109-75-218-93-229-109/h21-25,39-41,43,52-55,74-75,93-105,112,114-141,152-160,222,269-279H,18-20,26-38,42,44-51,56-73,76-92,204-208H2,1-17H3,(H2,209,280)(H2,210,281)(H2,211,282)(H,218,229)(H,223,284)(H,224,283)(H,225,294)(H,226,296)(H,227,295)(H,228,297)(H,230,312)(H,231,323)(H,232,286)(H,233,285)(H,234,287)(H,235,291)(H,236,292)(H,237,313)(H,238,314)(H,239,324)(H,240,310)(H,241,298)(H,242,300)(H,243,299)(H,244,305)(H,245,304)(H,246,315)(H,247,320)(H,248,306)(H,249,293)(H,250,303)(H,251,307)(H,252,321)(H,253,301)(H,254,311)(H,255,319)(H,256,325)(H,257,316)(H,258,288)(H,259,317)(H,260,302)(H,261,308)(H,262,322)(H,263,309)(H,264,318)(H,265,327)(H,266,326)(H,289,290)(H,330,331)(H4,212,213,219)(H4,214,215,220)(H4,216,217,221)/t96-,97-,98-,99-,100-,101+,102+,103+,104+,105+,112-,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-,152-,153-,154-,155-,156-,157-,158-,159-,160-/m0/s1

InChIKey

LNSFJMHTXNGFBR-SUBMMNEBSA-N

Compound name

(3S)-3-[[(1R,4S,7S,8aS,10S,11aS,13S,17aS,19R,20aS,22S,25S,28S,31S,37S,40S,43R,48R,51R,57S,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S)-7,22,40-tris(4-aminobutyl)-75,84-bis(2-amino-2-oxoethyl)-96-benzyl-25,28,78-tris[(2S)-butan-2-yl]-11a,72,93-tris(3-carbamimidamidopropyl)-48-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-37,60,63,66,87-pentakis[(1R)-1-hydroxyethyl]-8a,13,31-tris(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-4,69-dimethyl-10-(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,17,18a,20,21a,23,26,29,32,35,38,41,49,52,58,61,64,67,70,73,76,79,82,85,88,91,94,97-heptatriacontaoxo-20a-propan-2-yl-24a,25a,28a,29a,45,46-hexathia-1a,3,4a,6,7a,9,10a,12,13a,15,18,19a,21,22a,24,27,30,33,36,39,42,50,53,59,62,65,68,71,74,77,80,83,86,89,92,95,98-heptatriacontazapentacyclo[88.32.4.419,51.053,57.0113,117]triacontahectane-43-carbonyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 123131904