PRD_000778
Summary
| Name: | N-[(2S)-2-({N~5~-[(1E)-ethanimidoyl]-L-ornithyl-L-valyl}amino)-3-phenylpropyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucine |
| Formula: | C44 H67 N9 O9 |
| Fomular weight: | 866.058 |
| Component type: | peptide-like |
| Polymer sequences: | ILO, VAL, PUK, 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)-3-phenylpropyl]-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]-3-phenyl-propyl]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)Cc1ccccc1)Cc2ccccc2)CCC(=O)O)C)CCCC |
| InChI | InChI | 1.03 | InChI=1S/C44H67N9O9/c1-6-7-20-35(44(61)62)52-39(56)28(4)49-41(58)34(21-22-37(54)55)51-42(59)36(25-31-17-12-9-13-18-31)48-26-32(24-30-15-10-8-11-16-30)50-43(60)38(27(2)3)53-40(57)33(46)19-14-23-47-29(5)45/h8-13,15-18,27-28,32-36,38,48H,6-7,14,19-26,46H2,1-5H3,(H2,45,47)(H,49,58)(H,50,60)(H,51,59)(H,52,56)(H,53,57)(H,54,55)(H,61,62)/t28-,32+,33-,34+,35+,36-,38-/m1/s1 |
| InChIKey | InChI | 1.03 | HGNVQYYNOCAPCH-ZTDUAGGMSA-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](Cc2ccccc2)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](Cc2ccccc2)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](Cc2ccccc2)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(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)C)N |
