PRD_001215
Summary
| Name: | Macrocyclic Inhibitor (3R,6S,9S,12E,16S)-9-(3-AMINO-3-OXO-PROPYL)-3-[(4-BENZOYLPHENYL)METHYL]-6-(CYCLOHEXYLMETHYL)-2,5,8,11,14-PENTAOXO-1,4,7,10,15-PENTAZACYCLOICOS-12-ENE-16-CARBOXAMIDE |
| Formula: | C40 H48 N7 O9 |
| Fomular weight: | 770.851 |
| Component type: | peptide-like |
| Polymer sequences: | GLN, PHE, DFF, LYN, FUM |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | glutaminyl-N-[(2S)-1-{[(5S)-6-amino-5-{[(2E)-3-carboxyprop-2-enoyl]amino}-6-oxohexyl]ammonio}-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | [(5S)-6-azanyl-6-oxidanylidene-5-[[(E)-4-oxidanyl-4-oxidanylidene-but-2-enoyl]amino]hexyl]-[(2R)-2-[[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-[4-(phenylcarbonyl)phenyl]propanoyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)\C=C/C(=O)NC(C(=O)N)CCCC[NH2+]C(=O)C(NC(=O)C(NC(=O)C(N)CCC(=O)N)Cc1ccccc1)Cc2ccc(cc2)C(=O)c3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C40H47N7O9/c41-29(18-19-33(42)48)38(54)46-32(23-25-9-3-1-4-10-25)40(56)47-31(24-26-14-16-28(17-15-26)36(52)27-11-5-2-6-12-27)39(55)44-22-8-7-13-30(37(43)53)45-34(49)20-21-35(50)51/h1-6,9-12,14-17,20-21,29-32H,7-8,13,18-19,22-24,41H2,(H2,42,48)(H2,43,53)(H,44,55)(H,45,49)(H,46,54)(H,47,56)(H,50,51)/p+1 |
| InChIKey | InChI | 1.03 | DXRTVALVTWSFSX-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)[NH2+]CCCC[C@H](NC(=O)\C=C\C(O)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | NC(CCC(N)=O)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)[NH2+]CCCC[CH](NC(=O)C=CC(O)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@@H](C(=O)N[C@H](Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)[NH2+]CCCC[C@@H](C(=O)N)NC(=O)/C=C/C(=O)O)NC(=O)[C@H](CCC(=O)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)[NH2+]CCCCC(C(=O)N)NC(=O)C=CC(=O)O)NC(=O)C(CCC(=O)N)N |
