Naja naja philippinensis neurotoxin

Structural Information

Molecular Formula

C₂₈₃H₄₄₇N₉₃O₉₁S₈

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)[C@@H](C)O)CCCCN)[C@@H](C)O)[C@@H](C)O)C)CCC(=O)N)CO)CO)CCC(=O)N)CCC(=O)N)CC(=O)N)CC4=CN=CN4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)[C@@H](C)O)CCCNC(=N)N)CC5=CN=CN5)CC(=O)O)CO)CC6=CNC7=CC=CC=C76)CC8=CNC9=CC=CC=C98)CCCCN)CCCCN)CC1=CC=C(C=C1)O)CC(=O)N)[C@@H](C)O)CCC(=O)O)CO)C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)CCCCN)C(C)C)CCCCN)C(C)C)CCCCN)CC(C)C)CC(=O)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=N)N)[C@@H](C)O)CC(=O)O)CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)CCCNC(=N)N)CCC(=O)O

InChI

InChI=1S/C283H447N93O91S8/c1-20-132(11)216-268(455)339-166(71-77-211(405)406)235(422)327-152(55-38-84-309-280(299)300)225(412)315-110-205(397)324-185(228(415)318-111-206(398)325-192-125-475-474-123-190(262(449)362-186-119-469-471-121-188(260(447)349-175(99-200(295)392)249(436)353-180(279(466)467)102-203(298)395)358-233(420)159(57-40-86-311-282(303)304)331-252(439)179(104-213(409)410)352-272(459)220(137(16)383)369-240(427)160(332-257(186)444)58-41-87-312-283(305)306)361-250(437)176(100-201(296)393)347-242(429)168(92-129(5)6)341-232(419)156(51-28-34-80-286)337-266(453)214(130(7)8)364-207(399)113-319-263(450)193-59-42-89-375(193)277(464)167(54-31-37-83-289)340-267(454)215(131(9)10)366-238(425)157(52-29-35-81-287)336-264(451)194-60-44-90-376(194)278(192)465)118-468-473-124-191-261(448)354-181(114-377)227(414)317-109-204(396)323-161(69-75-209(401)402)241(428)371-219(136(15)382)271(458)351-177(101-202(297)394)251(438)360-189(258(445)342-169(93-141-62-64-146(387)65-63-141)243(430)330-154(49-26-32-78-284)230(417)329-155(50-27-33-79-285)231(418)343-170(94-142-105-313-150-47-24-22-45-147(142)150)244(431)344-171(95-143-106-314-151-48-25-23-46-148(143)151)245(432)356-183(116-379)255(442)350-178(103-212(407)408)253(440)345-172(96-144-107-307-126-320-144)246(433)328-153(56-39-85-310-281(301)302)226(413)316-112-208(400)365-218(135(14)381)274(461)368-217(133(12)21-2)269(456)367-216)122-472-470-120-187(359-237(424)165(70-76-210(403)404)326-224(411)149(290)91-128(3)4)259(446)346-173(97-145-108-308-127-321-145)247(434)348-174(98-199(294)391)248(435)334-163(67-73-197(292)389)234(421)333-164(68-74-198(293)390)236(423)355-184(117-380)256(443)357-182(115-378)254(441)335-162(66-72-196(291)388)229(416)322-134(13)276(463)374-88-43-61-195(374)265(452)372-223(140(19)386)275(462)373-222(139(18)385)270(457)338-158(53-30-36-82-288)239(426)370-221(138(17)384)273(460)363-191/h22-25,45-48,62-65,105-108,126-140,149,152-195,214-223,313-314,377-387H,20-21,26-44,49-61,66-104,109-125,284-290H2,1-19H3,(H2,291,388)(H2,292,389)(H2,293,390)(H2,294,391)(H2,295,392)(H2,296,393)(H2,297,394)(H2,298,395)(H,307,320)(H,308,321)(H,315,412)(H,316,413)(H,317,414)(H,318,415)(H,319,450)(H,322,416)(H,323,396)(H,324,397)(H,325,398)(H,326,411)(H,327,422)(H,328,433)(H,329,417)(H,330,430)(H,331,439)(H,332,444)(H,333,421)(H,334,435)(H,335,441)(H,336,451)(H,337,453)(H,338,457)(H,339,455)(H,340,454)(H,341,419)(H,342,445)(H,343,418)(H,344,431)(H,345,440)(H,346,446)(H,347,429)(H,348,434)(H,349,447)(H,350,442)(H,351,458)(H,352,459)(H,353,436)(H,354,448)(H,355,423)(H,356,432)(H,357,443)(H,358,420)(H,359,424)(H,360,438)(H,361,437)(H,362,449)(H,363,460)(H,364,399)(H,365,400)(H,366,425)(H,367,456)(H,368,461)(H,369,427)(H,370,426)(H,371,428)(H,372,452)(H,373,462)(H,401,402)(H,403,404)(H,405,406)(H,407,408)(H,409,410)(H,466,467)(H4,299,300,309)(H4,301,302,310)(H4,303,304,311)(H4,305,306,312)/t132-,133-,134-,135+,136+,137+,138+,139+,140+,149-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,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-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-/m0/s1

InChIKey

SLIBTBSJYAVJJR-TYAAOTMDSA-N

Compound name

(4S)-5-[[(1R,2aR,4S,7S,9aS,10S,12aS,13S,15aS,16S,19S,21aS,22S,25S,28S,34S,37S,40S,43S,46S,52R,57R,60S,63S,66S,69S,72S,78S,81S,84S,87S,90S,93S,96S,99S)-52-[[2-[[(3S,6S,9S,12S,18R,23R,26S,29S,32S,35S,41S)-23-[[(4R,7S,10S,13S,16S,19R)-4-[[(2S)-4-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-7,16-bis(3-carbamimidamidopropyl)-10-(carboxymethyl)-13-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]carbamoyl]-3,9,32-tris(4-aminobutyl)-26-(2-amino-2-oxoethyl)-29-(2-methylpropyl)-2,5,8,11,17,25,28,31,34,37,40-undecaoxo-6,35-di(propan-2-yl)-20,21-dithia-1,4,7,10,16,24,27,30,33,36,39-undecazatricyclo[39.3.0.012,16]tetratetracontan-18-yl]amino]-2-oxoethyl]carbamoyl]-7,10,63-tris(4-aminobutyl)-9a,96-bis(2-amino-2-oxoethyl)-81,90,93-tris(3-amino-3-oxopropyl)-37,40-bis[(2S)-butan-2-yl]-28,46-bis(3-carbamimidamidopropyl)-15a,43-bis(2-carboxyethyl)-22-(carboxymethyl)-12a,34,60,66,69-pentakis[(1R)-1-hydroxyethyl]-19,21a,84,87-tetrakis(hydroxymethyl)-4-[(4-hydroxyphenyl)methyl]-25,99-bis(1H-imidazol-5-ylmethyl)-13,16-bis(1H-indol-3-ylmethyl)-78-methyl-1a,2,5,8,8a,11,11a,14,14a,17,17a,20,20a,23,23a,26,29,32,35,38,41,44,47,50,59,62,65,68,71,77,80,83,86,89,92,95,98-heptatriacontaoxo-4a,5a,54,55-tetrathia-a,3,6,7a,9,10a,12,13a,15,16a,18,19a,21,22a,24,27,30,33,36,39,42,45,48,51,58,61,64,67,70,76,79,82,85,88,91,94,97-heptatriacontazatricyclo[55.49.17.072,76]tricosahectan-2a-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 119057675