A1DFX
Summary
| Name: | peptide PA1-A |
| Synonyms: | 1-[(2S)-2-cyclohexyl-2-({(2S)-2-cyclohexyl-2-[(pyrazine-2-carbonyl)amino]acetyl}amino)acetyl]-L-prolyl-L-norvalyl-L-phenylalanine |
| Formula: | C40 H55 N7 O7 |
| Formal charge: | 0 |
| Formula weight: | 745.907 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(2S)-2-cyclohexyl-2-({(2S)-2-cyclohexyl-2-[(pyrazine-2-carbonyl)amino]acetyl}amino)acetyl]-L-prolyl-L-norvalyl-L-phenylalanine |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-cyclohexyl-2-(pyrazin-2-ylcarbonylamino)ethanoyl]amino]ethanoyl]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(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C40H55N7O7/c1-2-13-29(35(48)44-30(40(53)54)24-26-14-6-3-7-15-26)43-37(50)32-20-12-23-47(32)39(52)34(28-18-10-5-11-19-28)46-38(51)33(27-16-8-4-9-17-27)45-36(49)31-25-41-21-22-42-31/h3,6-7,14-15,21-22,25,27-30,32-34H,2,4-5,8-13,16-20,23-24H2,1H3,(H,43,50)(H,44,48)(H,45,49)(H,46,51)(H,53,54)/t29-,30-,32-,33-,34-/m0/s1 |
| InChIKey | InChI | 1.06 | FLUIZNKENXFZDI-SMYHUWTMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C3CCCCC3)C4CCCCC4)C(=O)N[C@@H](Cc5ccccc5)C(O)=O |
| SMILES | CACTVS | 3.385 | CCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](NC(=O)[CH](NC(=O)c2cnccn2)C3CCCCC3)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](C3CCCCC3)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(C3CCCCC3)NC(=O)C(C4CCCCC4)NC(=O)c5cnccn5 |
