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Substance Name: Isoinhibitor K
RN: 56094-10-1
InChIKey: ZVONLTYRSZQYLG-XGDSPTQKSA-N

Note

  • From snails (Helix Pomatia).

Molecular Formula

  • C274-H409-N83-O86-S6

Molecular Weight

  • 6445.1194
 
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Names and Synonyms

Name of Substance

  • Isoinhibitor K

Synonym

  • Trypsin inhibitor K

Systematic Name

  • Trypsin inhibitor (Helix pomatia isoinhibitor K reduced)

Registry Numbers

CAS Registry Number

  • 56094-10-1

System Generated Number

  • 0056094101

Structure Descriptors

InChI

1S/C274H406N84O86S6/c1-14-133(8)217-265(438)340-166(103-143-55-63-147(366)64-56-143)226(399)305-112-205(382)302-114-207(384)314-184-124-446-449-128-188-257(430)321-153(46-27-29-89-275)228(401)310-134(9)222(395)342-181(121-360)252(425)334-167(99-139-38-19-15-20-39-139)239(412)318-155(49-32-92-299-272(292)293)229(402)323-159(74-83-196(281)373)234(407)330-170(104-144-57-65-148(367)66-58-144)240(413)332-171(105-145-59-67-149(368)68-60-145)241(414)333-172(106-146-61-69-150(369)70-62-146)242(415)337-177(110-204(289)381)248(421)344-182(122-361)251(424)320-154(47-28-30-90-276)231(404)343-180(120-359)227(400)306-113-206(383)303-115-208(385)315-185(255(428)327-158(73-82-195(280)372)232(405)324-160(75-84-197(282)374)235(408)331-173(249(422)352-217)102-142-44-25-18-26-45-142)125-445-447-126-186(346-237(410)162(77-86-199(284)376)325-233(406)163(78-87-200(285)377)328-266(439)219(137(12)364)355-267(440)220(138(13)365)354-250(423)178(111-214(392)393)339-243(416)168(100-140-40-21-16-22-41-140)329-230(403)156(50-33-93-300-273(294)295)319-246(419)175(108-202(287)379)336-236(409)161(76-85-198(283)375)326-245(418)174(107-201(286)378)313-210(387)117-307-224(397)152(317-254(184)427)48-31-91-298-271(290)291)256(429)322-157(72-81-194(279)371)225(398)308-118-211(388)350-215(131(4)5)264(437)349-189(259(432)351-216(132(6)7)270(443)444)129-450-448-127-187(347-244(417)169(101-141-42-23-17-24-43-141)335-253(426)183(123-362)345-262(435)192-54-37-96-357(192)268(441)165(51-34-94-301-274(296)297)312-209(386)116-304-223(396)151(277)71-80-193(278)370)258(431)338-176(109-203(288)380)247(420)341-179(98-130(2)3)269(442)358-97-36-53-191(358)260(433)311-135(10)221(394)316-164(79-88-213(390)391)238(411)353-218(136(11)363)263(436)309-119-212(389)356-95-35-52-190(356)261(434)348-188/h15-26,38-45,55-70,130-138,151-192,215-220,359-369H,14,27-37,46-54,71-129,275-277H2,1-13H3,(H2,278,370)(H2,279,371)(H2,280,372)(H2,281,373)(H2,282,374)(H2,283,375)(H2,284,376)(H2,285,377)(H2,286,378)(H2,287,379)(H2,288,380)(H2,289,381)(H,302,382)(H,303,383)(H,304,396)(H,305,399)(H,306,400)(H,307,397)(H,308,398)(H,309,436)(H,310,401)(H,311,433)(H,312,386)(H,313,387)(H,314,384)(H,315,385)(H,316,394)(H,317,427)(H,318,412)(H,319,419)(H,320,424)(H,321,430)(H,322,429)(H,323,402)(H,324,405)(H,325,406)(H,326,418)(H,327,428)(H,328,439)(H,329,403)(H,330,407)(H,331,408)(H,332,413)(H,333,414)(H,334,425)(H,335,426)(H,336,409)(H,337,415)(H,338,431)(H,339,416)(H,340,438)(H,341,420)(H,342,395)(H,343,404)(H,344,421)(H,345,435)(H,346,410)(H,347,417)(H,348,434)(H,349,437)(H,350,388)(H,351,432)(H,352,422)(H,353,411)(H,354,423)(H,355,440)(H,390,391)(H,392,393)(H,443,444)(H4,290,291,298)(H4,292,293,299)(H4,294,295,300)(H4,296,297,301)/t133-,134-,135-,136+,137+,138+,151-,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-,215-,216-,217-,218-,219-,220-/m0/s1

InChIKey

ZVONLTYRSZQYLG-XGDSPTQKSA-N

Smiles

CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CSSC[C@@H]4NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]6CCCN6C(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)N)NC4=O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](Cc8ccccc8)NC(=O)[C@H](CO)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CCC(=O)N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc%10ccccc%10)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc%11ccc(O)cc%11)C(=O)N[C@@H](Cc%12ccc(O)cc%12)C(=O)N[C@@H](Cc%13ccc(O)cc%13)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N3)NC(=O)CNC(=O)CNC(=O)[C@H](Cc%14ccc(O)cc%14)NC1=O)[C@@H](C)O)[C@@H](C)O