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zinc (4R)-4-[[(2S)-2-[[2-(1-azanyl-2-methyl-butyl)-4,5-dihydro-1,3-thiazol-4-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-azanylpropyl)-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-6-(2-oxidanidyl-2-oxidanylidene-ethyl)-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-pentanoate

Systemtic Name:	zinc (4R)-4-[[(2S)-2-[[2-(1-azanyl-2-methyl-butyl)-4,5-dihydro-1,3-thiazol-4-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-azanylpropyl)-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-6-(2-oxidanidyl-2-oxidanylidene-ethyl)-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-pentanoate
Openeye Name:	zinc (4R)-4-[[(2S)-2-[[2-(1-amino-2-methyl-butyl)-4,5-dihydrothiazole-4-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S,2S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxo-ethyl)-18-(3-aminopropyl)-12-benzyl-9-(1H-imidazol-5-ylmethyl)-15-[(1S)-1-methylpropyl]-6-(2-oxido-2-oxo-ethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoate
CAS Name:	zinc (4R)-4-[[(2S)-2-[[[2-(1-amino-2-methylbutyl)-4,5-dihydrothiazol-4-yl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-6-(2-oxido-2-oxoethyl)-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-oxopentanoate
IUPAC Name:	zinc (4R)-4-[[(2S)-2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-9-(1H-imidazol-5-ylmethyl)-6-(2-oxido-2-oxoethyl)-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-oxopentanoate
Traditional Name:	zinc (4R)-5-[[(1S,2S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-keto-ethyl)-18-(3-aminopropyl)-12-benzyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaketo-6-(2-keto-2-oxido-ethyl)-15-[(1S)-1-methylpropyl]-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]carbamoyl]-2-methyl-butyl]amino]-4-[[(2S)-2-[[2-(1-amino-2-methyl-butyl)-2-thiazoline-4-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-keto-valerate
Formula:	C₆₆H₁₀₁N₁₇O₁₆SZn
MolecularWeight:	1486.08644

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Descriptors Computed from Structure

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-])CC3=CN=CN3)CC4=CC=CC=C4.[Zn+2]

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)[O-])CC3=CN=CN3)CC4=CC=CC=C4.[Zn+2]

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;/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(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);/q;+2/p-2/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-;/m0./s1

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