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2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-azanylbutyl)-4-[[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]carbamoyl]-13-(1H-indol-3-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-[2-[carboxymethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate; indium(3+)

Systemtic Name:	2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-azanylbutyl)-4-[[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]carbamoyl]-13-(1H-indol-3-ylmethyl)-7-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl-[2-[carboxymethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate; indium(3+)
Openeye Name:	2-[2-[[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-(2-oxido-2-oxo-ethyl)amino]ethyl-[2-[carboxymethyl-(2-oxido-2-oxo-ethyl)amino]ethyl]amino]acetate; indium(3+)
CAS Name:	2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-oxomethyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(2-oxido-2-oxoethyl)amino]ethyl-[2-[carboxymethyl-(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate; indium(3+)
IUPAC Name:	2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(2-oxido-2-oxoethyl)amino]ethyl-[2-[carboxymethyl-(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate; indium(3+)
Traditional Name:	2-[2-[[2-[[(1R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-7-[(1R)-1-hydroxyethyl]-4-[[(1R,2R)-2-hydroxy-1-methylol-propyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-19-yl]amino]-1-benzyl-2-keto-ethyl]amino]-2-keto-ethyl]-(2-keto-2-oxido-ethyl)amino]ethyl-[2-[carboxymethyl-(2-keto-2-oxido-ethyl)amino]ethyl]amino]acetate; indium(3+)
Formula:	C₆₃H₈₄InN₁₃O₁₉S₂
MolecularWeight:	1506.36476

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[In+3]

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@H](CO)[C@@H](C)O)O.[In+3]

InChI

InChI=1S/C63H87N13O19S2.In/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50;/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88);/q;+3/p-

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