PRD_000406
Summary
| Name: | INHIBITOR ACE-IPA-GLU-GLU-ILE |
| Formula: | C29 H40 N4 O12 |
| Fomular weight: | 636.647 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, 1PA, GLU, GLU, ILE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000278 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-4-(carboxymethyl)-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucine |
| OpenEye OEToolkits | 1.7.6 | (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[4-(2-hydroxy-2-oxoethyl)phenyl]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccc(cc1)CC(=O)O)CCC(=O)O)CCC(=O)O)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C29H40N4O12/c1-4-15(2)25(29(44)45)33-27(42)20(10-12-23(37)38)31-26(41)19(9-11-22(35)36)32-28(43)21(30-16(3)34)13-17-5-7-18(8-6-17)14-24(39)40/h5-8,15,19-21,25H,4,9-14H2,1-3H3,(H,30,34)(H,31,41)(H,32,43)(H,33,42)(H,35,36)(H,37,38)(H,39,40)(H,44,45)/t15?,19-,20+,21+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | VGUWABWDFSPZNX-HEWZQQLYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(CC(O)=O)cc1)NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccc(CC(O)=O)cc1)NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(cc1)CC(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(cc1)CC(=O)O)NC(=O)C |
