Structure details of probe KISS1-305 and control KISS1-543
| KISS1-305 | KISS1-543 | |
|---|---|---|
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| IUPAC name | None | None |
| Molecular weight | 1165.3 g/mol | 1075.2 g/mol |
| SMILES | CC(C)C[C@@H](C(N[C@@H](CCCNC(=N)NC)C(N[C@@H](Cc1ccccc1)C(N)=O)=O)=O)NC(NNC([C@H](Cc1ccccc1)NC([C@H](CO)NC([C@H](CC(N)=O)NC([C@@H](Cc1ccncc1)NC([C@@H](Cc1ccc(cc1)O)N)=O)=O)=O)=O)=O)=O | CC(C)C[C@@H](C(N[C@@H](CCCNC(=N)NC)C(NCC(N)=O)=O)=O)NC(NNC([C@H](Cc1ccccc1)NC([C@H](CO)NC([C@H](CC(N)=O)NC([C@@H](Cc1cccnc1)NC([C@@H](Cc1ccc(cc1)O)N)=O)=O)=O)=O)=O)=O |
| InChi | InChI=1S/C56H76N16O12/c1-32(2)25-41(50(79)64-39(15-10-22-63-55(60)61-3)49(78)65-40(47(59)76)27-33-11-6-4-7-12-33)70-56(84)72-71-54(83)43(28-34-13-8-5-9-14-34)67-53(82)45(31-73)69-52(81)44(30-46(58)75)68-51(80)42(29-36-20-23-62-24-21-36)66-48(77)38(57)26-35-16-18-37(74)19-17-35/h4-9,11-14,16-21,23-24,32,38-45,73-74H,10,15,22,25-31,57H2,1-3H3,(H2,58,75)(H2,59,76)(H,64,79)(H,65,78)(H,66,77)(H,67,82)(H,68,80)(H,69,81)(H,71,83)(H3,60,61,63)(H2,70,72,84)/t38-,39+,40+,41+,42-,43+,44+,45+/m1/s1 | InChI=1S/C49H70N16O12/c1-27(2)19-34(43(72)58-33(42(71)57-25-40(52)69)12-8-18-56-48(53)54-3)63-49(77)65-64-47(76)36(21-28-9-5-4-6-10-28)60-46(75)38(26-66)62-45(74)37(23-39(51)68)61-44(73)35(22-30-11-7-17-55-24-30)59-41(70)32(50)20-29-13-15-31(67)16-14-29/h4-7,9-11,13-17,24,27,32-38,66-67H,8,12,18-23,25-26,50H2,1-3H3,(H2,51,68)(H2,52,69)(H,57,71)(H,58,72)(H,59,70)(H,60,75)(H,61,73)(H,62,74)(H,64,76)(H3,53,54,56)(H2,63,65,77)/t32-,33+,34+,35-,36+,37+,38+/m1/s1 |
| InChi key | YSVWFFNZZGLLAI-XNTOLAJGSA-N | IEMIUSHLJHUQOA-QZRIQWDPSA-N |
| Molecular formular | C56H76N16O12 | C49H70N16O12 |
| Number of chiral centres | 8 | 7 |
| Number of rotational bonds | 33 | 31 |
| Number of hydrogen bond acceptors | 29 | 29 |
| Number of hydrogen bond donors | 20 | 20 |