PRD_002450
Summary
| Name: | (ACE)(1MH)D(PF5)F(1U8) |
| Formula: | C46 H45 F5 N6 O12 |
| Fomular weight: | 968.875 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, 1MH, ASP, PF5, PHE, 1U8 |
| Non-polymer components: | |
| BIRD class: | CASPASE inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-pyridin-3-yl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]propanoyl]amino]-3-phenyl-propanoyl]amino]-5-(2,6-dimethylphenyl)carbonyloxy-4-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C46H45F5N6O12/c1-22-9-7-10-23(2)36(22)46(68)69-21-33(59)28(18-34(60)61)54-43(65)30(15-25-11-5-4-6-12-25)55-44(66)31(17-27-37(47)39(49)41(51)40(50)38(27)48)56-45(67)32(19-35(62)63)57-42(64)29(53-24(3)58)16-26-13-8-14-52-20-26/h4-14,20,28-32H,15-19,21H2,1-3H3,(H,53,58)(H,54,65)(H,55,66)(H,56,67)(H,57,64)(H,60,61)(H,62,63)/t28-,29-,30-,31-,32-/m0/s1 |
| InChIKey | InChI | 1.06 | RXWKILFCCXLBPC-XDIGFQIYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c4c(C)cccc4C |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](Cc1cccnc1)C(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CC(O)=O)C(=O)COC(=O)c4c(C)cccc4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3c(c(c(c(c3F)F)F)F)F)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4cccnc4)NC(=O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1C(=O)OCC(=O)C(CC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc3c(c(c(c(c3F)F)F)F)F)NC(=O)C(CC(=O)O)NC(=O)C(Cc4cccnc4)NC(=O)C)C |
