PRD_000407
Summary
| Name: | 1-{(2R)-2-[(8R,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide |
| Formula: | C34 H53 N7 O8 |
| Fomular weight: | 687.827 |
| Component type: | peptide-like |
| Polymer sequences: | ASN, RTY, PRO, ILE, VAL, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000279 |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{(2R)-2-[(8R,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(2S,3S)-1-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]-1-[(2R)-2-[(3S,6S)-6-(2-azanyl-2-oxidanylidene-ethyl)-5,8-bis(oxidanylidene)-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-oxidanyl-ethyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)C1N(CCC1)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)CC(=O)N)C(C)CC)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H53N7O8/c1-5-20(4)30(34(48)39-29(19(2)3)31(36)45)40-33(47)25-8-6-14-41(25)18-26(42)23-16-21-10-12-22(13-11-21)49-15-7-9-28(44)37-24(17-27(35)43)32(46)38-23/h10-13,19-20,23-26,29-30,42H,5-9,14-18H2,1-4H3,(H2,35,43)(H2,36,45)(H,37,44)(H,38,46)(H,39,48)(H,40,47)/t20-,23+,24-,25-,26-,29-,30+/m1/s1 |
| InChIKey | InChI | 1.03 | NTXPPIBCRQQDJL-OCOKSXSFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]2Cc3ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N2)cc3)C(=O)N[C@@H](C(C)C)C(N)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH]1CCCN1C[CH](O)[CH]2Cc3ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N2)cc3)C(=O)N[CH](C(C)C)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C[C@H]([C@@H]2Cc3ccc(cc3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(C(C)C)C(=O)N)NC(=O)C1CCCN1CC(C2Cc3ccc(cc3)OCCCC(=O)NC(C(=O)N2)CC(=O)N)O |
