CAS 111745-56-3 is the registry number for Pediocin PA 1. Offered by: MedChemExpress. Available pack sizes: Get quote.
(4R,7S,10S,13S,19S,22S,31S,34S,37S,40S,43S,46S,52S,55S,58S,61S,64R)-64-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19R)-13-(4-aminobutyl)-19-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-7-(hydroxymethyl)-10-(1H-imidazol-5-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-7-(4-aminobutyl)-13,52,55-tris(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-58,61-bis[(2S)-butan-2-yl]-31-[(1R)-1-hydroxyethyl]-10,22-bis(1H-imidazol-5-ylmethyl)-37-(1H-indol-3-ylmethyl)-34,40,46-trimethyl-43-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63-icosaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62-icosazacyclopentahexacontane-4-carboxylic acid (CAS 111745-56-3) is a chemical compound with the molecular formula C196H293N61O60S5 and a molecular weight of 4624 g/mol. IUPAC name: (4R,7S,10S,13S,19S,22S,31S,34S,37S,40S,43S,46S,52S,55S,58S,61S,64R)-64-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19R)-13-(4-aminobutyl)-19-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-7-(hydroxymethyl)-10-(1H-imidazol-5-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-7-(4-aminobutyl)-13,52,55-tris(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-58,61-bis[(2S)-butan-2-yl]-31-[(1R)-1-hydroxyethyl]-10,22-bis(1H-imidazol-5-ylmethyl)-37-(1H-indol-3-ylmethyl)-34,40,46-trimethyl-43-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63-icosaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62-icosazacyclopentahexacontane-4-carboxylic acid. InChIKey: ZRUMXHGBGLWVDT-SJMRFLIKSA-N.
| Molecular formula | C196H293N61O60S5 |
|---|---|
| Molecular weight | 4624 g/mol |
| IUPAC name | (4R,7S,10S,13S,19S,22S,31S,34S,37S,40S,43S,46S,52S,55S,58S,61S,64R)-64-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,19R)-13-(4-aminobutyl)-19-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-7-(hydroxymethyl)-10-(1H-imidazol-5-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-7-(4-aminobutyl)-13,52,55-tris(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-58,61-bis[(2S)-butan-2-yl]-31-[(1R)-1-hydroxyethyl]-10,22-bis(1H-imidazol-5-ylmethyl)-37-(1H-indol-3-ylmethyl)-34,40,46-trimethyl-43-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63-icosaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62-icosazacyclopentahexacontane-4-carboxylic acid |
| InChIKey | ZRUMXHGBGLWVDT-SJMRFLIKSA-N |
| SMILES | CC[C@H](C)[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=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)N1)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]4CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CO)CC5=CN=CN5)CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CCCCN)N)C(=O)O)CCCCN)CC8=CN=CN8)CC(=O)N)CCC(=O)N)CC9=CN=CN9)[C@@H](C)O)C)CC1=CNC2=CC=CC=C21)C)CCSC)C)CC(=O)N)CC(=O)N)[C@@H](C)CC |
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