Big endothelin-1 (porcine)

Structural Information

Molecular Formula

C₁₉₃H₂₉₃N₄₉O₅₈S₅

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC8=CNC=N8)NC(=O)[C@H](CS)NC(=O)[C@H](CC9=CC=CC=C9)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N

InChI

InChI=1S/C193H293N49O58S5/c1-21-98(16)152(238-188(295)154(100(18)23-3)237-173(280)129(74-148(261)262)220-165(272)120(65-94(8)9)214-168(275)125(70-106-76-199-90-205-106)218-178(285)136(87-302)231-167(274)122(66-102-35-25-24-26-36-102)216-166(273)123(68-104-46-50-109(251)51-47-104)222-184(291)150(96(12)13)234-180(287)138(89-304)230-162(269)115(52-54-145(255)256)211-159(266)113(39-29-30-57-194)209-169(276)128(73-147(259)260)219-163(270)117(56-62-305-20)212-164(271)119(64-93(6)7)215-175(282)131(81-244)226-176(283)132(82-245)227-179(286)137(88-303)232-177(284)130(80-243)225-156(263)111(195)86-301)186(293)223-124(69-105-75-202-112-38-28-27-37-110(105)112)170(277)233-149(95(10)11)185(292)224-127(72-142(196)252)172(279)239-155(101(19)249)191(298)242-61-34-42-140(242)181(288)213-116(53-55-146(257)258)161(268)217-126(71-107-77-200-91-206-107)171(278)236-153(99(17)22-2)187(294)235-151(97(14)15)190(297)241-60-33-43-141(241)182(289)221-121(67-103-44-48-108(250)49-45-103)158(265)204-78-143(253)207-118(63-92(4)5)157(264)203-79-144(254)208-134(84-247)189(296)240-59-32-41-139(240)183(290)228-133(83-246)174(281)210-114(40-31-58-201-193(197)198)160(267)229-135(85-248)192(299)300/h24-28,35-38,44-51,75-77,90-101,111,113-141,149-155,202,243-251,301-304H,21-23,29-34,39-43,52-74,78-89,194-195H2,1-20H3,(H2,196,252)(H,199,205)(H,200,206)(H,203,264)(H,204,265)(H,207,253)(H,208,254)(H,209,276)(H,210,281)(H,211,266)(H,212,271)(H,213,288)(H,214,275)(H,215,282)(H,216,273)(H,217,268)(H,218,285)(H,219,270)(H,220,272)(H,221,289)(H,222,291)(H,223,293)(H,224,292)(H,225,263)(H,226,283)(H,227,286)(H,228,290)(H,229,267)(H,230,269)(H,231,274)(H,232,284)(H,233,277)(H,234,287)(H,235,294)(H,236,278)(H,237,280)(H,238,295)(H,239,279)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,299,300)(H4,197,198,201)/t98-,99-,100-,101+,111-,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-,149-,150-,151-,152-,153-,154-,155-/m0/s1

InChIKey

NBLKJUUVNGANMG-KLDCKYJXSA-N

Compound name

(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 172641373