PRD_000330
Summary
| Name: | (5S,8R,11S)-8-(2-carboxyethyl)-5-(carboxymethyl)-14-(4-ethoxy-4-oxobutanoyl)-11-(1-methylethyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid |
| Formula: | C30 H41 N5 O14 |
| Fomular weight: | 695.672 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ASP, GLU, VAL, AA1 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000200 |
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,8R,11S)-8-(2-carboxyethyl)-5-(carboxymethyl)-14-(4-ethoxy-4-oxobutanoyl)-3,6,9,12-tetraoxo-1-phenyl-11-(propan-2-yl)-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-[[(2S)-1-[2-(4-ethoxy-4-oxidanylidene-butanoyl)-2-(2-hydroxy-2-oxoethyl)hydrazinyl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-[[(2S)-4-oxidanyl-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC)CCC(=O)N(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(=O)O)CCC(=O)O)C(C)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H41N5O14/c1-4-48-25(43)13-11-21(36)35(15-24(41)42)34-29(46)26(17(2)3)33-27(44)19(10-12-22(37)38)31-28(45)20(14-23(39)40)32-30(47)49-16-18-8-6-5-7-9-18/h5-9,17,19-20,26H,4,10-16H2,1-3H3,(H,31,45)(H,32,47)(H,33,44)(H,34,46)(H,37,38)(H,39,40)(H,41,42) |
| InChIKey | InChI | 1.03 | FOHMRAVZGAMOAV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOC(=O)CCC(=O)N(CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(C)C |
| SMILES | CACTVS | 3.370 | CCOC(=O)CCC(=O)N(CC(O)=O)NC(=O)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)OCc1ccccc1)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOC(=O)CCC(=O)N(CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC(=O)CCC(=O)N(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1 |
