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(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-i

Systemtic Name:	(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-i
Openeye Name:	(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-oxo-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propano
CAS Name:	(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-amino-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1,4-dioxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxome
IUPAC Name:	(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
Traditional Name:	(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-mercapto-propanoyl]prolyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-keto-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-(1H-indol-3-yl)propionic acid
Formula:	C₆₃H₈₆N₂₂O₁₉S₃
MolecularWeight:	1551.68794

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)C(CS)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CS)N)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)O

InChI

InChI=1S/C63H86N22O19S3/c64-35(24-105)61(101)84-9-3-7-47(84)59(99)77-39(14-33-19-68-29-73-33)52(92)75-37(12-31-17-66-27-71-31)51(91)70-20-50(90)74-40(15-49(65)89)54(94)76-38(13-32-18-67-28-72-32)53(93)82-46(26-107)58(98)83-45(25-106)57(97)80-42(21-86)55(95)79-43(22-87)56(96)81-44(23-88)62(102)85-10-4-8-48(85)60(100)78-41(63(103)104)11-30-16-69-36-6-2-1-5-34(30)36/h1-2,5-6,16-19,27-29,35,37-48,69,86-88,105-107H,3-4,7-15,20-26,64H2,(H2,65,89)(H,66,71)(H,67,72)(H,68,73)(H,70,91)(H,74,90)(H,75,92)(H,76,94)(H,77,99)(H,78,100)(H,79,95)(H,80,97)(H,81,96)(H,82,93)(H,83,98)(H,103,104)/t35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

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