(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-isobutyl-45-isopropyl-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1S,2S)-1-[[(1S,2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoic acid

化合物标识与属性

CAS

117399-94-7

PubChem CID

101598716

SMILES

CC[C@H](C)[C@@H](C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)O)O)N=C([C@H](CC(=O)O)N=C([C@H](CC(C)C)N=C([C@H](CC3=CN=CN3)N=C([C@@H]4CSSC[C@@H](C(=N[C@H](C(=N[C@H]5CSSC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N4)O)CC6=CC=CC=C6)O)CC7=CC=C(C=C7)O)O)C(C)C)O)N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C5O)CO)O)CO)O)CC(C)C)O)CCSC)O)CC(=O)O)O)CCCCN)O)CCC(=O)O)O)O)CO)O)N)O)O)O)O

Canonical SMILES

CC[C@H](C)[C@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CSSC[C@H](N)C(O)=N[C@@H](CO)C(O)=N[C@H]2CSSC[C@H](N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CCSC)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C2O)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](Cc2ccc(O)cc2)C(O)=N[C@@H](Cc2ccccc2)C(O)=N1)C(O)=N[C@H](C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC