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Substance Name: Pediocin PA-1
RN: 111745-56-3
InChIKey: ZRUMXHGBGLWVDT-SJMRFLIKSA-N

Note

  • From Pediococcus acidilactici PAC-1.0; a 4.6 kDa peptide with 44 amino acids; exhibits antibacterial activity against several gram-positive bacterial strains.

Classification Codes

  • Anti-Bacterial Agents
  • Anti-Infective Agents

Molecular Formula

  • C196-H293-N61-O60-S5

Molecular Weight

  • 4624.1677
 
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Names and Synonyms

Name of Substance

  • Pediocin PA-1

Systematic Name

  • Pediocin PA 1

Registry Numbers

CAS Registry Number

  • 111745-56-3

System Generated Number

  • 0111745563

Structure Descriptors

InChI

1S/C196H293N61O60S5/c1-18-92(7)155-191(311)242-131(66-143(206)270)182(302)241-129(64-141(204)268)170(290)214-75-145(272)223-94(9)161(281)232-120(50-55-318-17)173(293)224-95(10)162(282)235-124(59-105-69-211-115-36-23-21-33-112(105)115)176(296)226-97(12)163(283)254-157(98(13)260)188(308)219-73-144(271)212-74-146(273)229-125(60-106-70-207-87-220-106)178(298)234-119(48-49-139(202)266)166(286)213-78-150(277)231-130(65-142(205)269)181(301)240-126(61-107-71-208-88-221-107)179(299)233-118(39-27-31-54-200)175(295)249-138(196(316)317)86-322-321-85-137(187(307)252-156(93(8)19-2)192(312)253-155)248-194(314)159(100(15)262)257-195(315)160(101(16)263)255-164(284)96(11)225-172(292)116(37-25-29-52-198)227-147(274)76-216-168(288)123(58-104-68-210-114-35-22-20-32-111(104)114)238-183(303)132(67-152(279)280)243-189(309)154(91(5)6)251-185(305)134(82-259)245-186(306)136-84-320-319-83-135(171(291)218-77-148(275)228-117(38-26-30-53-199)174(294)239-127(62-108-72-209-89-222-108)180(300)244-133(81-258)184(304)246-136)247-193(313)158(99(14)261)256-190(310)153(90(3)4)250-151(278)80-217-169(289)128(63-140(203)267)230-149(276)79-215-167(287)121(56-102-40-44-109(264)45-41-102)237-177(297)122(57-103-42-46-110(265)47-43-103)236-165(285)113(201)34-24-28-51-197/h20-23,32-33,35-36,40-47,68-72,87-101,113,116-138,153-160,210-211,258-265H,18-19,24-31,34,37-39,48-67,73-86,197-201H2,1-17H3,(H2,202,266)(H2,203,267)(H2,204,268)(H2,205,269)(H2,206,270)(H,207,220)(H,208,221)(H,209,222)(H,212,271)(H,213,286)(H,214,290)(H,215,287)(H,216,288)(H,217,289)(H,218,291)(H,219,308)(H,223,272)(H,224,293)(H,225,292)(H,226,296)(H,227,274)(H,228,275)(H,229,273)(H,230,276)(H,231,277)(H,232,281)(H,233,299)(H,234,298)(H,235,282)(H,236,285)(H,237,297)(H,238,303)(H,239,294)(H,240,301)(H,241,302)(H,242,311)(H,243,309)(H,244,300)(H,245,306)(H,246,304)(H,247,313)(H,248,314)(H,249,295)(H,250,278)(H,251,305)(H,252,307)(H,253,312)(H,254,283)(H,255,284)(H,256,310)(H,257,315)(H,279,280)(H,316,317)/t92-,93-,94-,95-,96-,97-,98+,99+,100+,101+,113-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,153-,154-,155-,156-,157-,158-,159-,160-/m0/s1

InChIKey

ZRUMXHGBGLWVDT-SJMRFLIKSA-N

Smiles

N1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)Cc3ccc(cc3)O)Cc3ccc(cc3)O)CC(=O)N)[C@@H](C)C)[C@@H](O)C)CSSC2)CCCCN)Cc2[nH]cnc2)CO)CO)[C@@H](C)C)CC(=O)O)Cc2c[nH]c3c2cccc3)CCCCN)C)[C@@H](O)C)[C@@H](O)C)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)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C1=O)Cc1[nH]cnc1)[C@@H](O)C)Cc1c[nH]c2c1cccc2)CCSC)CC(=O)N)CC(=O)N)[C@@H](C)CC)[C@@H](C)CC)CCCCN)Cc1[nH]cnc1)CC(=O)N)CCC(=O)N