PRD_000770
Summary
| Name: | (5S, 8R, 11S)-14-[4-(BENZYLOXY)-4-OXOBUTANOYL]-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-11- (1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN-16-OIC ACID |
| Formula: | C35 H43 N5 O14 |
| Fomular weight: | 757.741 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ASP, GLU, VAL, MX4 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000200 |
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,8R,11S)-14-[4-(benzyloxy)-4-oxobutanoyl]-8-(2-carboxyethyl)-5-(carboxymethyl)-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-(2-hydroxy-2-oxoethyl)-2-(4-oxidanylidene-4-phenylmethoxy-butanoyl)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(OCc1ccccc1)CCC(=O)N(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(=O)O)CCC(=O)O)C(C)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C35H43N5O14/c1-21(2)31(34(51)39-40(18-29(46)47)26(41)14-16-30(48)53-19-22-9-5-3-6-10-22)38-32(49)24(13-15-27(42)43)36-33(50)25(17-28(44)45)37-35(52)54-20-23-11-7-4-8-12-23/h3-12,21,24-25,31H,13-20H2,1-2H3,(H,36,50)(H,37,52)(H,38,49)(H,39,51)(H,42,43)(H,44,45)(H,46,47) |
| InChIKey | InChI | 1.03 | FQWQWWLJENCPGF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)CCC(=O)OCc2ccccc2 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)CCC(=O)OCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)CCC(=O)OCc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NN(CC(=O)O)C(=O)CCC(=O)OCc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2 |
