| PDB CCD ID: | A1B0Y |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C71 H83 Cl2 F7 N8 O14 |
| InChI: | InChI=1S/C71H83Cl2F7N8O14/c1-45-43-88(44-46(2)87(45)3)64-14-6-47(38-63(64)86-69(92)52-10-8-51(74)40-56(52)71(78,79)80)54-36-49(5-11-58(54)75)68(91)83-17-19-95-21-23-97-25-27-99-29-31-101-33-35-102-34-32-100-30-28-98-26-24-96-22-20-94-18-16-82-66(90)15-13-61-67(53-9-7-50(72)39-60(53)77)55(42-84-61)70(93)85-62(41-65(81)89)48-4-12-59(76)57(73)37-48/h4-15,36-40,42,45-46,62,84H,16-35,41,43-44H2,1-3H3,(H2,81,89)(H,82,90)(H,83,91)(H,85,93)(H,86,92)/b15-13+/t45-,46+,62-/m0/s1 |
| InChIKey: | PGMKFALUQKHOTK-AEIRQVAISA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 3.1.0.0 | C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)c3ccc(cc3C(F)(F)F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=O)N[C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl | | CACTVS 3.385 | C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)\C=C\c5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F | | ACDLabs 14.52 | Clc1ccc(c(F)c1)c1c(c[NH]c1/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(c(F)cc1)c1ccc(N2CC(C)N(C)C(C)C2)c(NC(=O)c2ccc(F)cc2C(F)(F)F)c1)C(=O)NC(CC(=O)N)c1ccc(F)c(Cl)c1 | | OpenEye OEToolkits 3.1.0.0 | CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)c3ccc(cc3C(F)(F)F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5c(c(c[nH]5)C(=O)NC(CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl | | CACTVS 3.385 | C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5[nH]cc(C(=O)N[CH](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F |
|
| Name: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(34E)-1-{(1P)-6-fluoro-3'-[4-fluoro-2-(trifluoromethyl)benzamido]-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-1,33-dioxo-5,8,11,14,17,20,23,26,29-nonaoxa-2,32-diazapentatriacont-34-en-35-yl]-1H-pyrrole-3-carboxamide |
