D0W
Summary
| Name: | Sampatrilat-Asp |
| Formula: | C25 H33 N3 O10 |
| Formal charge: | 0 |
| Formula weight: | 535.544 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{S})-3-acetamido-4-[[(2~{S})-2-[[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]methyl]-3-oxidanyl-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H33N3O10/c1-14(29)27-18(11-20(31)32)21(33)26-13-16(22(34)35)12-25(8-2-3-9-25)24(38)28-19(23(36)37)10-15-4-6-17(30)7-5-15/h4-7,16,18-19,30H,2-3,8-13H2,1H3,(H,26,33)(H,27,29)(H,28,38)(H,31,32)(H,34,35)(H,36,37)/t16-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | ZQIWHIVXBQEYTN-WDSOQIARSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](CC(O)=O)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](CC(O)=O)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H](CC(=O)O)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC(CC(=O)O)C(=O)NCC(CC1(CCCC1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)O |
