PRD_001058
Summary
| Name: | N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamyl-amide |
| Formula: | C29 H31 N3 O7 S |
| Formal charge: | 0 |
| Fomular weight: | 565.637 |
| Component type: | NON-POLYMER |
| Polymer sequences: | 03J, GLU, GLU, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000316 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine |
| OpenEye OEToolkits | 1.7.0 | (4S)-5-azanyl-4-[[(2S)-5-hydroxy-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxo-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3 |
| SMILES | CACTVS | 3.370 | NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)/t22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | MMIHYNVQXYWTFM-GOTSBHOMSA-N |
