PRD_000777
Summary
| Name: | N-[(2S)-2-({N~5~-[(1E)-ethanimidoyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucine |
| Formula: | C41 H69 N9 O9 |
| Fomular weight: | 832.041 |
| Component type: | peptide-like |
| Polymer sequences: | ILO, VAL, DC0, GLU, ALA, NLE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-2-({N~5~-[(1E)-ethanimidoyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-(ethanimidoylamino)pentanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(N)CCCNC(=[N@H])C)C(C)C)CC(C)C)Cc1ccccc1)CCC(=O)O)C)CCCC |
| InChI | InChI | 1.03 | InChI=1S/C41H69N9O9/c1-8-9-17-32(41(58)59)49-36(53)26(6)46-38(55)31(18-19-34(51)52)48-39(56)33(22-28-14-11-10-12-15-28)45-23-29(21-24(2)3)47-40(57)35(25(4)5)50-37(54)30(43)16-13-20-44-27(7)42/h10-12,14-15,24-26,29-33,35,45H,8-9,13,16-23,43H2,1-7H3,(H2,42,44)(H,46,55)(H,47,57)(H,48,56)(H,49,53)(H,50,54)(H,51,52)(H,58,59)/t26-,29+,30-,31+,32-,33-,35-/m1/s1 |
| InChIKey | InChI | 1.03 | BRRGGOJVOAPNLI-ZGXJQEBESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(C)=N)C(C)C)C(O)=O |
| SMILES | CACTVS | 3.370 | CCCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](N)CCCNC(C)=N)C(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)C)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCC(C(=O)O)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NCC(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)C)N |
