PRD_002607
Summary
| Name: | peptide PA9 |
| Synonyms: | N-{(2S)-2-cyclohexyl-2-[(pyrazine-2-carbonyl)amino]acetyl}-L-phenylalanyl-L-prolyl-L-norvalyl-L-phenylalanine |
| Formula: | C41 H51 N7 O7 |
| Formal charge: | 0 |
| Fomular weight: | 753.886 |
| Component type: | peptide-like |
| Polymer sequences: | VGL, CHG, PHE, PRO, NVA, PHE |
| Non-polymer components: | |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 14.52 | N-{(2S)-2-cyclohexyl-2-[(pyrazine-2-carbonyl)amino]acetyl}-L-phenylalanyl-L-prolyl-L-norvalyl-L-phenylalanine |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NC(CCC)C(=O)NC(Cc1ccccc1)C(=O)O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C41H51N7O7/c1-2-13-30(36(49)46-32(41(54)55)25-28-16-8-4-9-17-28)44-38(51)34-20-12-23-48(34)40(53)31(24-27-14-6-3-7-15-27)45-39(52)35(29-18-10-5-11-19-29)47-37(50)33-26-42-21-22-43-33/h3-4,6-9,14-17,21-22,26,29-32,34-35H,2,5,10-13,18-20,23-25H2,1H3,(H,44,51)(H,45,52)(H,46,49)(H,47,50)(H,54,55)/t30-,31-,32-,34-,35-/m0/s1 |
| InChIKey | InChI | 1.06 | OWUJPUTWBSNDCO-SEVYIBDJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c3cnccn3)C4CCCCC4)C(=O)N[C@@H](Cc5ccccc5)C(O)=O |
| SMILES | CACTVS | 3.385 | CCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)c3cnccn3)C4CCCCC4)C(=O)N[CH](Cc5ccccc5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC(C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)NC(=O)C(C4CCCCC4)NC(=O)c5cnccn5 |
