Structure details of probe BIBO3304 and control BIBO3457
| BIBO3304 | BIBO3457 | |
|---|---|---|
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| IUPAC name | (2R)-2-[(2,2-diphenylacetyl)amino]-5-guanidino-N-[[4-(ureidomethyl)phenyl]methyl]pentanamide | (2S)-2-[(2,2-diphenylacetyl)amino]-5-guanidino-N-[[4-(ureidomethyl)phenyl]methyl]pentanamide |
| Molecular weight | 529.28 g/mol | 529.28 g/mol |
| SMILES | C(C[C@H](C(NCc1ccc(CNC(N)=O)cc1)=O)NC(C(c1ccccc1)c1ccccc1)=O)CNC(N)=N | C(C[C@@H](C(NCc1ccc(CNC(N)=O)cc1)=O)NC(C(c1ccccc1)c1ccccc1)=O)CNC(N)=N |
| InChi | InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 | InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 |
| InChi key | TVMJSGGZULFVCZ-XMMPIXPASA-N | TVMJSGGZULFVCZ-DEOSSOPVSA-N |
| Molecular formular | C29H35N7O3 | C29H35N7O3 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 17 | 17 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 9 | 9 |