Pertussis toxin (synthetic)

Structural Information

Molecular Formula

C₂₇₂H₄₁₂N₇₀O₇₄S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NCC(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC9=CN=CN9)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C272H412N70O74S/c1-26-146(17)217(336-250(397)187(122-157-67-42-33-43-68-157)321-231(378)168(74-49-52-105-274)305-253(400)196(136-343)331-247(394)190(128-204(279)351)315-222(369)150(21)297-228(375)167(73-48-51-104-273)311-261(408)219(148(19)28-3)337-251(398)188(124-161-85-89-164(348)90-86-161)322-237(384)172(91-97-202(277)349)302-225(372)165(276)103-114-417-25)258(405)295-135-207(354)333-218(147(18)27-2)263(410)339-221(153(24)346)264(411)312-177(96-102-211(361)362)236(383)303-171(78-56-109-291-271(284)285)234(381)329-195(126-159-71-46-35-47-72-159)267(414)342-113-60-81-200(342)256(403)313-178(79-57-110-292-272(286)287)265(412)340-111-58-82-201(340)257(404)326-191(129-212(363)364)227(374)294-133-205(352)300-166(76-54-107-289-269(280)281)230(377)306-174(93-99-208(355)356)229(376)298-152(23)224(371)334-215(144(13)14)259(406)299-151(22)223(370)314-184(123-160-83-87-163(347)88-84-160)243(390)304-170(77-55-108-290-270(282)283)233(380)320-185(120-155-63-38-31-39-64-155)244(391)309-175(94-100-209(357)358)235(382)307-176(95-101-210(359)360)238(385)325-193(131-214(367)368)252(399)338-220(149(20)29-4)262(409)327-183(119-154-61-36-30-37-62-154)226(373)293-134-206(353)301-194(125-158-69-44-34-45-70-158)266(413)341-112-59-80-199(341)255(402)310-169(75-50-53-106-275)232(379)324-189(127-162-132-288-139-296-162)246(393)317-180(116-141(7)8)241(388)318-182(118-143(11)12)249(396)335-216(145(15)16)260(407)328-192(130-213(365)366)248(395)323-186(121-156-65-40-32-41-66-156)245(392)316-179(115-140(5)6)240(387)308-173(92-98-203(278)350)239(386)330-197(137-344)254(401)319-181(117-142(9)10)242(389)332-198(138-345)268(415)416/h30-47,61-72,83-90,132,139-153,165-201,215-221,343-348H,26-29,48-60,73-82,91-131,133-138,273-276H2,1-25H3,(H2,277,349)(H2,278,350)(H2,279,351)(H,288,296)(H,293,373)(H,294,374)(H,295,405)(H,297,375)(H,298,376)(H,299,406)(H,300,352)(H,301,353)(H,302,372)(H,303,383)(H,304,390)(H,305,400)(H,306,377)(H,307,382)(H,308,387)(H,309,391)(H,310,402)(H,311,408)(H,312,411)(H,313,403)(H,314,370)(H,315,369)(H,316,392)(H,317,393)(H,318,388)(H,319,401)(H,320,380)(H,321,378)(H,322,384)(H,323,395)(H,324,379)(H,325,385)(H,326,404)(H,327,409)(H,328,407)(H,329,381)(H,330,386)(H,331,394)(H,332,389)(H,333,354)(H,334,371)(H,335,396)(H,336,397)(H,337,398)(H,338,399)(H,339,410)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,415,416)(H4,280,281,289)(H4,282,283,290)(H4,284,285,291)(H4,286,287,292)/t146-,147-,148-,149-,150-,151-,152-,153+,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,215-,216-,217-,218-,219-,220-,221-/m0/s1

InChIKey

IBPFGHGOWHUTBX-KVRUEJFCSA-N

Compound name

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

Related CIDs

• CID 132472080