Eb-psma-617

Structural Information

Molecular Formula

C₈₈H₁₁₂N₁₆O₂₈S₃

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)NC(=O)[C@H](CCCCNC(=O)CCN5C(=O)CC(C5=O)SCC(=O)NCC6CCC(CC6)C(=O)N[C@H](CC7=CC8=CC=CC=C8C=C7)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CN9CCN(CCN(CCN(CC9)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C88H112N16O28S3/c1-51-39-58(59-20-23-62(52(2)40-59)98-99-63-24-21-60-69(134(127,128)129)44-70(135(130,131)132)80(89)79(60)81(63)117)19-22-61(51)94-84(120)64(93-72(106)46-100-31-33-101(47-76(111)112)35-37-103(49-78(115)116)38-36-102(34-32-100)48-77(113)114)11-5-7-28-90-71(105)27-30-104-74(108)43-68(85(104)121)133-50-73(107)92-45-53-13-17-56(18-14-53)82(118)95-67(42-54-15-16-55-9-3-4-10-57(55)41-54)83(119)91-29-8-6-12-65(86(122)123)96-88(126)97-66(87(124)125)25-26-75(109)110/h3-4,9-10,15-16,19-24,39-41,44,53,56,64-68,117H,5-8,11-14,17-18,25-38,42-43,45-50,89H2,1-2H3,(H,90,105)(H,91,119)(H,92,107)(H,93,106)(H,94,120)(H,95,118)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,122,123)(H,124,125)(H2,96,97,126)(H,127,128,129)(H,130,131,132)/t53?,56?,64-,65-,66-,67+,68?/m0/s1

InChIKey

FJXZIJARXATZAM-CDTSPDBTSA-N

Compound name

(2S)-2-[[(1S)-5-[[(2R)-2-[[4-[[[2-[1-[3-[[(5S)-6-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

Related CIDs

• CID 171714389