PRD_001060
Summary
| Name: | N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine |
| Formula: | C29 H32 N4 O6 S |
| Formal charge: | 0 |
| Fomular weight: | 564.653 |
| Component type: | NON-POLYMER |
| Polymer sequences: | 03J, GLN, GLU, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000316 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine |
| OpenEye OEToolkits | 1.7.2 | (4S)-5-azanyl-4-[[(2S)-5-azanyl-5-oxidanylidene-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxidanylidene-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)N |
| InChI | InChI | 1.03 | InChI=1S/C29H32N4O6S/c30-25(34)13-11-23(29(39)33-22(28(31)38)12-15-27(36)37)32-26(35)14-8-18-6-9-20(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,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)/t22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | KGPPRBTYRFIDAL-GOTSBHOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)CC[C@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)N[C@@H](CCC(O)=O)C(N)=O |
| SMILES | CACTVS | 3.370 | NC(=O)CC[CH](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)N[CH](CCC(O)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)N |
