(2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]-1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide (Q27447194)

(2S,3S)-3-{[N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]-2-propanyl}-L-alpha-asparaginyl]-1H-pyrrol-2-y (English)

18 October 2016

chemical formula

C₃₁H₄₄IN₅O₆

1 reference

stated in

RCSB protein data bank

PDB ligand ID

01E

16 February 2021

canonical SMILES

CC(C(C(=O)NCC1=CC=C(C=C1)I)O)NC(=O)C(CC(=O)N2C=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)CC(C)(C)C

1 reference

(2S,3S)-3-{[N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]-2-propanyl}-L-alpha-asparaginyl]-1H-pyrrol-2-y (English)

18 October 2016

isomeric SMILES

C[C@@H]([C@@H](C(=O)NCC1=CC=C(C=C1)I)O)NC(=O)[C@H](CC(=O)N2C=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C

1 reference

(2S,3S)-3-{[N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]-2-propanyl}-L-alpha-asparaginyl]-1H-pyrrol-2-y (English)

InChI=1S/C31H44IN5O6/c1-19(25(40)28(42)33-18-20-10-12-21(32)13-11-20)34-27(41)22(16-24(39)37-14-8-9-15-37)35-29(43)26(31(5,6)7)36-23(38)17-30(2,3)4/h8-15,19,22,25-26,40H,16-18H2,1-7H3,(H,33,42)(H,34,41)(H,35,43)(H,36,38)/t19-,22-,25-,26+/m0/s1

18 October 2016

Identifiers

InChI

1 reference

(2S,3S)-3-{[N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]-2-propanyl}-L-alpha-asparaginyl]-1H-pyrrol-2-y (English)

DUBMDYQWHSIBPD-FBESYSLLSA-N

18 October 2016

InChIKey

1 reference

(2S,3S)-3-{[N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]-2-propanyl}-L-alpha-asparaginyl]-1H-pyrrol-2-y (English)

18 October 2016

1 reference

(2S,3S)-3-{[N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]-2-propanyl}-L-alpha-asparaginyl]-1H-pyrrol-2-y (English)

18 October 2016

1 reference

RCSB PDB - 01E Ligand Summary Page (English)

stated in

RCSB protein data bank