PRD_002417
Summary
| Name: | Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl] |
| Formula: | C43 H66 N10 O7 |
| Fomular weight: | 835.047 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, VAL, ARG, HIS, LPV |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | [[[(4~{S})-4-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-5-[[(2~{S})-1-[[(2~{S},3~{R})-4-[[(2~{R})-4-(4-butylphenoxy)-1-phenyl-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-3-(1~{H}-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C43H64N10O7/c1-6-7-12-30-16-18-34(19-17-30)60-22-20-32(23-31-13-9-8-10-14-31)51-42(59)38(55)28(4)49-40(57)36(24-33-25-46-26-48-33)53-39(56)35(15-11-21-47-43(44)45)52-41(58)37(27(2)3)50-29(5)54/h8-10,13-14,16-19,25-28,32,35-38,55H,6-7,11-12,15,20-24H2,1-5H3,(H,46,48)(H,49,57)(H,50,54)(H,51,59)(H,52,58)(H,53,56)(H4,44,45,47)/p+2/t28-,32-,35-,36-,37-,38+/m0/s1 |
| InChIKey | InChI | 1.06 | BGYPFHNDQGHWSI-RJWYOXNMSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCc1ccc(OCC[C@@H](Cc2ccccc2)NC(=O)[C@H](O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(C)=O)C(C)C)cc1 |
| SMILES | CACTVS | 3.385 | CCCCc1ccc(OCC[CH](Cc2ccccc2)NC(=O)[CH](O)[CH](C)NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(C)=O)C(C)C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCc1ccc(cc1)OCC[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](C(C)C)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCc1ccc(cc1)OCCC(Cc2ccccc2)NC(=O)C(C(C)NC(=O)C(Cc3c[nH]c[nH+]3)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C(C)C)NC(=O)C)O |
