PRD_000228
Summary
| Name: | JG-365 |
| Formula: | C42 H68 N8 O11 |
| Fomular weight: | 861.036 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, SER, LEU, ASN, JG3, ILE, VME |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000101 |
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 1-{(2S,3S)-3-[(N-acetyl-L-seryl-L-leucyl-L-asparaginyl)amino]-2-hydroxy-4-phenylbutyl}-L-prolyl-L-isoleucyl-L-valinate |
| OpenEye OEToolkits | 1.7.6 | methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]amino]-2-oxidanyl-4-phenyl-butyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(NC(=O)C(NC(=O)C2N(CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CO)CC(C)C)CC(=O)N)Cc1ccccc1)CCC2)C(C)CC)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29+,30-,31?,32-,33+,35?,36+/m1/s1 |
| InChIKey | InChI | 1.03 | MJOXWVYKMFPFPL-XTGKRQOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH]1CCCN1C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(C)=O)C(=O)N[CH](C(C)C)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CCCN1CC([C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C1CCCN1CC(C(Cc2ccccc2)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C)O |
