PRD_000855
Summary
| Name: | DB5 peptide |
| Formula: | C49 H74 N15 O10 S |
| Fomular weight: | 1065.271 |
| Component type: | peptide-like |
| Polymer sequences: | HIS, PRO, HIS, LEU, SER, 13E, ALA, HIS |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_900020 |
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(1H-imidazol-3-ium-4-yl)alanyl-L-prolyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-leucyl-N-[(2R)-1-{[(2S)-1-{[(2R)-1-{[(1S)-1-carboxy-2-(1H-imidazol-3-ium-4-yl)ethyl]amino}-1-oxopropan-2-yl]amino}-4-(methylsulfanyl)-1-oxobutan-2-yl]amino}-3-phenylpropan-2-yl]-L-serinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(1H-imidazol-3-ium-4-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)CNC(C(=O)NC(C(=O)NC(C(=O)O)Cc2[nH+]cnc2)C)CCSC)CO)CC(C)C)Cc3[nH+]cnc3)C5N(C(=O)C(N)Cc4[nH+]cnc4)CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C49H71N15O10S/c1-28(2)15-37(60-45(69)38(18-32-21-52-26-56-32)61-47(71)41-11-8-13-64(41)48(72)35(50)17-31-20-51-25-55-31)44(68)63-40(24-65)46(70)59-34(16-30-9-6-5-7-10-30)23-54-36(12-14-75-4)43(67)58-29(3)42(66)62-39(49(73)74)19-33-22-53-27-57-33/h5-7,9-10,20-22,25-29,34-41,54,65H,8,11-19,23-24,50H2,1-4H3,(H,51,55)(H,52,56)(H,53,57)(H,58,67)(H,59,70)(H,60,69)(H,61,71)(H,62,66)(H,63,68)(H,73,74)/p+3/t29-,34+,35?,36-,37+,38-,39-,40-,41+/m0/s1 |
| InChIKey | InChI | 1.03 | JMGUQCBSQWSGNX-SMKWUFGISA-Q |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@@H]3CCCN3C(=O)C(N)Cc4c[nH]c[nH+]4)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(O)=O |
| SMILES | CACTVS | 3.370 | CSCC[CH](NC[CH](Cc1ccccc1)NC(=O)[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH]3CCCN3C(=O)C(N)Cc4c[nH]c[nH+]4)C(=O)N[CH](C)C(=O)N[CH](Cc5c[nH]c[nH+]5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)NC(=O)[C@H](CCSC)NC[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5c[nH]c[nH+]5)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CO)C(=O)NC(Cc1ccccc1)CNC(CCSC)C(=O)NC(C)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)O)NC(=O)C(Cc3c[nH]c[nH+]3)NC(=O)C4CCCN4C(=O)C(Cc5c[nH]c[nH+]5)N |
