Gallium hydrogen (2S,3R)-2-[({(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(N-{[4,7,10-tris(carboxylatometh yl)-1,4,7,10-tetraazacyclododecan-1-yl]acetyl}-D-phenylalanyl)amino]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)amino]-3-hydroxybutanoate (1:1:1)

More details:

• Systematic name

  Gallium hydrogen (2S,3R)-2-[({(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(N-{[4,7,10-tris(carboxylatometh yl)-1,4,7,10-tetraazacyclododecan-1-yl]acetyl}-D-phenylalanyl)amino]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)amino]-3-hydroxybutanoate (1:1:1)

• SMILES

  [H+].[Ga+3].C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2C=CC=CC=2)NC(=O)CN2CCN(CCN(CCN(CC2)CC([O-])=O)CC([O-])=O)CC([O-])=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C([O-])=O

• Std. InChi

  InChI=1S/C65H90N14O19S2.Ga/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-3/t38-,39-,46+,47-,48-,49-,50+,51+,56+,57+;/m1./s1

• Std. InChIKey

  XBJPSVQFCQFGDC-NCDQAUDUSA-K

• Cite this record

  CSID:95600518, http://www.chemspider.com/Chemical-Structure.95600518.html (accessed 17:12, May 28, 2024)