Structure details of probe ACBI3 and control cis-ACBI3
| ACBI3 | cis-ACBI3 | |
|---|---|---|
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| IUPAC name | (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methyl-butanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide | (2S,4S)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methyl-butanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide |
| Molecular weight | 1018.44 g/mol | 1018.44 g/mol |
| SMILES | CC(C)[C@@H](C(N1C[C@@H](C[C@H]1C(N[C@@H](CO)c1ccc(cc1)c1c(C)ncs1)=O)O)=O)n1cc(nn1)OCCCCN1CCCN(c2nccc(c3nc([C@@]4(C)CCCc5c4c(C#N)c(N)s5)on3)n2)[C@@H](C)C1 | CC(C)[C@@H](C(N1C[C@H](C[C@H]1C(N[C@@H](CO)c1ccc(cc1)c1c(C)ncs1)=O)O)=O)n1cc(nn1)OCCCCN1CCCN(c2nccc(c3nc([C@@]4(C)CCCc5c4c(C#N)c(N)s5)on3)n2)[C@@H](C)C1 |
| InChi | InChI=1S/C50H62N14O6S2/c1-29(2)42(47(68)63-25-34(66)22-38(63)46(67)55-37(27-65)32-11-13-33(14-12-32)43-31(4)54-28-71-43)64-26-40(58-60-64)69-21-7-6-18-61-19-9-20-62(30(3)24-61)49-53-17-15-36(56-49)45-57-48(70-59-45)50(5)16-8-10-39-41(50)35(23-51)44(52)72-39/h11-15,17,26,28-30,34,37-38,42,65-66H,6-10,16,18-22,24-25,27,52H2,1-5H3,(H,55,67)/t30-,34+,37-,38-,42-,50-/m0/s1 | InChI=1S/C50H62N14O6S2/c1-29(2)42(47(68)63-25-34(66)22-38(63)46(67)55-37(27-65)32-11-13-33(14-12-32)43-31(4)54-28-71-43)64-26-40(58-60-64)69-21-7-6-18-61-19-9-20-62(30(3)24-61)49-53-17-15-36(56-49)45-57-48(70-59-45)50(5)16-8-10-39-41(50)35(23-51)44(52)72-39/h11-15,17,26,28-30,34,37-38,42,65-66H,6-10,16,18-22,24-25,27,52H2,1-5H3,(H,55,67)/t30-,34-,37-,38-,42-,50-/m0/s1 |
| InChi key | DQRZNYPHOWVXPQ-YDUPODKQSA-N | DQRZNYPHOWVXPQ-ZNBPUKJSSA-N |
| Molecular formular | C50H62N14O6S2 | C50H62N14O6S2 |
| Number of chiral centres | 6 | 6 |
| Number of rotational bonds | 20 | 20 |
| Number of hydrogen bond acceptors | 17 | 17 |
| Number of hydrogen bond donors | 5 | 5 |