| PDB CCD ID: | I5J |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C44 H55 N7 O7 |
| InChI: | InChI=1S/C44H55N7O7/c1-31-9-7-12-33(25-31)26-37-42(56)48-29-35-14-6-5-13-34(35)27-39(53)49-36(41(55)47-21-24-58-23-19-45)17-20-46-38(52)15-16-40(54)51-22-8-18-44(30-51,43(57)50-37)28-32-10-3-2-4-11-32/h2-7,9-16,25,36-37H,8,17-24,26-30,45H2,1H3,(H,46,52)(H,47,55)(H,48,56)(H,49,53)(H,50,57)/b16-15+/t36-,37-,44-/m0/s1 |
| InChIKey: | NBKOHEQKNLWGFV-UOUKTGDDSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Cc1cccc(C[CH]2NC(=O)[C]3(CCC[N](C3)C(=O)C=CC(=O)NCC[CH](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCOCCN)Cc5ccccc5)c1 | | CACTVS 3.385 | Cc1cccc(C[C@@H]2NC(=O)[C@@]3(CCC[N@](C3)C(=O)\C=C\C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCOCCN)Cc5ccccc5)c1 | | ACDLabs 12.01 | Cc1cccc(c1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1 | | OpenEye OEToolkits 2.0.7 | Cc1cccc(c1)C[C@H]2C(=O)NCc3ccccc3CC(=O)N[C@@H](CCNC(=O)/C=C/C(=O)N4CCC[C@](C4)(C(=O)N2)Cc5ccccc5)C(=O)NCCOCCN | | OpenEye OEToolkits 2.0.7 | Cc1cccc(c1)CC2C(=O)NCc3ccccc3CC(=O)NC(CCNC(=O)C=CC(=O)N4CCCC(C4)(C(=O)N2)Cc5ccccc5)C(=O)NCCOCCN |
|
| Name: | (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide |
