PRD_002050
Summary
| Name: | (S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN |
| Formula: | C27 H34 N4 O5 |
| Formal charge: | 0 |
| Fomular weight: | 494.583 |
| Component type: | non-polymer |
| Polymer sequences: | CLT, LYS, TRP |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | single molecule |
| Description: | AnCE-Lisinopril-Tryptophan analogue |
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan |
| OpenEye OEToolkits | 1.6.1 | (2S)-2-[[(2S)-6-amino-1-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-4-phenyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CCCCN)CCc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.352 | NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(O)=O |
| SMILES | CACTVS | 3.352 | NCCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2c[nH]c3c2cccc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | JXNGDSIPMBNTNL-KMDXXIMOSA-N |
