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Substance Name: Purothionin A I (reduced), 5-L-arginine-6-L-threonine-18-L-serine-26-L-serine-27-L-threonine-42-glycine
RN: 63600-90-8
InChIKey: CNINDHKICMMAAV-PRILLMCESA-N

Molecular Formula

  • C202-H348-N68-O59-S8

Molecular Weight

  • 4915.8894
 
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Names and Synonyms

Synonym

  • alpha2-Purothionin

Systematic Name

  • Purothionin A I (reduced), 5-L-arginine-6-L-threonine-18-L-serine-26-L-serine-27-L-threonine-42-glycine

Registry Numbers

CAS Registry Number

  • 63600-90-8

System Generated Number

  • 0063600908

Structure Descriptors

InChI

1S/C201H346N68O59S8/c1-17-101(12)152(190(321)254-132(86-274)176(307)250-128(82-270)161(292)229-80-149(285)232-121(71-97(4)5)169(300)252-131(85-273)178(309)262-141(95-336)195(326)269-69-37-50-142(269)187(318)241-110(41-22-27-59-203)158(289)227-81-150(286)233-127(75-106-38-19-18-20-39-106)194(325)268-68-36-51-143(268)188(319)242-119(196(327)328)44-25-30-62-206)264-167(298)114(43-24-29-61-205)237-180(311)134(88-329)255-165(296)116(48-34-66-224-200(217)218)239-183(314)140(94-335)261-189(320)151(100(10)11)263-192(323)154(104(15)277)266-179(310)133(87-275)253-185(316)138(92-333)257-170(301)122(72-98(6)7)243-163(294)113(42-23-28-60-204)236-166(297)118(56-57-144(208)280)234-156(287)102(13)230-147(283)78-226-159(290)111(45-31-63-221-197(211)212)235-175(306)130(84-272)251-164(295)115(47-33-65-223-199(215)216)238-181(312)135(89-330)256-171(302)123(73-99(8)9)244-173(304)125(76-145(209)281)247-172(303)124(74-107-52-54-108(279)55-53-107)245-184(315)137(91-332)258-174(305)126(77-146(210)282)246-162(293)112(46-32-64-222-198(213)214)231-148(284)79-228-160(291)120(70-96(2)3)248-191(322)153(103(14)276)267-193(324)155(105(16)278)265-168(299)117(49-35-67-225-201(219)220)240-182(313)136(90-331)260-186(317)139(93-334)259-177(308)129(83-271)249-157(288)109(207)40-21-26-58-202/h18-20,38-39,52-55,96-105,109-143,151-155,270-279,329-336H,17,21-37,40-51,56-95,202-207H2,1-16H3,(H2,208,280)(H2,209,281)(H2,210,282)(H,226,290)(H,227,289)(H,228,291)(H,229,292)(H,230,283)(H,231,284)(H,232,285)(H,233,286)(H,234,287)(H,235,306)(H,236,297)(H,237,311)(H,238,312)(H,239,314)(H,240,313)(H,241,318)(H,242,319)(H,243,294)(H,244,304)(H,245,315)(H,246,293)(H,247,303)(H,248,322)(H,249,288)(H,250,307)(H,251,295)(H,252,300)(H,253,316)(H,254,321)(H,255,296)(H,256,302)(H,257,301)(H,258,305)(H,259,308)(H,260,317)(H,261,320)(H,262,309)(H,263,323)(H,264,298)(H,265,299)(H,266,310)(H,267,324)(H,327,328)(H4,211,212,221)(H4,213,214,222)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t101-,102-,103+,104+,105+,109-,110-,111-,112-,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-,142-,143-,151-,152-,153-,154-,155-/m0/s1

InChIKey

CNINDHKICMMAAV-PRILLMCESA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N