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Substance Name: Pancreastatin-52
RN: 111364-77-3
InChIKey: GGMACTKSYJSEOH-RGHIJJBHSA-N

Molecular Formula

  • C228-H361-N69-O88-S

Molecular Weight

  • 5509.805
 
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Names and Synonyms

Name of Substance

  • Pancreastatin-52

Synonym

  • Pancreastatin, human

Systematic Name

  • Pancreastatin (pig), 2-L-glutamic acid-3-L-serine-4-L-arginine-4a-endo-L-serine-4b-endo-L-glutamic acid-6-L-leucine-8-L-valine-14-L-proline-21-L-aspartic acid-27-L-glutamic acid-28-L-glutamine-32-L-glutamine-33a-endo-L-lysine-39-L-methionine-41-L-valine-42-L-valine-

Registry Numbers

CAS Registry Number

  • 111364-77-3

System Generated Number

  • 0111364773

Structure Descriptors

InChI

1S/C228H360N68O89S/c1-105(2)86-141(213(372)284-143(88-116-32-19-18-20-33-116)214(373)266-119(37-27-80-243-227(238)239)190(349)251-100-179(340)341)263-164(311)99-248-191(350)122(42-59-153(233)300)281-221(380)152-41-31-84-296(152)226(385)182(109(9)10)293-223(382)181(108(7)8)292-187(346)114(15)257-196(355)139(76-85-386-17)280-209(368)137(57-74-175(332)333)276-208(367)136(56-73-174(330)331)275-207(366)135(55-72-173(328)329)274-206(365)134(54-71-172(326)327)273-205(364)133(53-70-171(324)325)272-197(356)120(35-22-25-78-230)267-201(360)127(44-61-155(235)302)270-203(362)129(46-63-157(237)304)278-218(377)149(103-299)290-215(374)144(89-117-93-242-104-252-117)285-210(369)138(58-75-176(334)335)277-202(361)128(45-62-156(236)303)269-199(358)125(49-66-167(316)317)261-162(309)98-246-189(348)118(34-21-24-77-229)260-161(308)97-247-192(351)123(47-64-165(312)313)282-220(379)151-40-30-83-295(151)225(384)146(91-178(338)339)287-211(370)126(43-60-154(234)301)264-185(344)112(13)255-194(353)130(50-67-168(318)319)271-204(363)132(52-69-170(322)323)265-184(343)111(12)254-160(307)95-250-219(378)150-39-29-82-294(150)224(383)140(36-23-26-79-231)262-163(310)96-245-183(342)110(11)253-159(306)94-249-193(352)145(90-177(336)337)286-222(381)180(107(5)6)291-188(347)115(16)258-212(371)142(87-106(3)4)283-186(345)113(14)256-195(354)131(51-68-169(320)321)279-217(376)148(102-298)288-198(357)121(38-28-81-244-228(240)241)268-216(375)147(101-297)289-200(359)124(48-65-166(314)315)259-158(305)92-232/h18-20,32-33,93,104-115,118-152,180-182,297-299H,21-31,34-92,94-103,229-232H2,1-17H3,(H2,233,300)(H2,234,301)(H2,235,302)(H2,236,303)(H2,237,304)(H,242,252)(H,245,342)(H,246,348)(H,247,351)(H,248,350)(H,249,352)(H,250,378)(H,251,349)(H,253,306)(H,254,307)(H,255,353)(H,256,354)(H,257,355)(H,258,371)(H,259,305)(H,260,308)(H,261,309)(H,262,310)(H,263,311)(H,264,344)(H,265,343)(H,266,373)(H,267,360)(H,268,375)(H,269,358)(H,270,362)(H,271,363)(H,272,356)(H,273,364)(H,274,365)(H,275,366)(H,276,367)(H,277,361)(H,278,377)(H,279,376)(H,280,368)(H,281,380)(H,282,379)(H,283,345)(H,284,372)(H,285,369)(H,286,381)(H,287,370)(H,288,357)(H,289,359)(H,290,374)(H,291,347)(H,292,346)(H,293,382)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H,320,321)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H4,238,239,243)(H4,240,241,244)/t110-,111-,112-,113-,114-,115-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,180-,181-,182-/m0/s1

InChIKey

GGMACTKSYJSEOH-RGHIJJBHSA-N

Smiles

[H]/N=C(\N)/NCCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(=N/[H])/N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CN