Search Result : Detailed Informations

Low Mol Weight Allergen Name CAS# CID
Bacitracin zinc 1405-89-6 3083711
Structure Other Information
Canonical SMILES CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3C=NC=N3)CC4=CC=CC=C4.[Zn]
Iso SMILES CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3C=NC=N3)CC4=CC=CC=C4.[Zn]
InChI InChI=1S/C66H103N17O16S.Zn/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90;/h12-14,18-19,31,33-37,39-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88);
InChI Key QSNOBVJFKSQBBD-UHFFFAOYSA-N
Formula C66H103N17O16SZn
Mol Weight 1488.1
XlogP3 0
Charge 0

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Synonyms Information
CAS Name 4-[[2-[[[2-(1-amino-2-methylbutyl)-4,5-dihydrothiazol-4-yl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-15-butan-2-yl-6-(carboxymethyl)-9-(4H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-12-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid; zinc
IUPAC Name 4-[[2-[[2-(1-amino-2-methyl-butyl)-4,5-dihydrothiazole-4-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxo-ethyl)-18-(3-aminopropyl)-12-benzyl-6-(carboxymethyl)-9-(4H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-15-sec-butyl-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid; zinc
Openeye Name 4-[[2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[1-[[3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-butan-2-yl-6-(carboxymethyl)-9-(4H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid; zinc
Systematic Name 4-[[2-[[2-(1-azanyl-2-methyl-butyl)-4,5-dihydro-1,3-thiazol-4-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[[1-[[3-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-azanylpropyl)-15-butan-2-yl-6-(2-hydroxy-2-oxoethyl)-9-(4H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-12-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid; zinc
Tratitional Name 4-[[2-[[2-(1-azanyl-2-methyl-butyl)-4,5-dihydro-1,3-thiazol-4-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[[1-[[3-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-azanylpropyl)-15-butan-2-yl-6-(2-hydroxy-2-oxoethyl)-9-(4H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-12-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid; zinc