PRD_000427
Summary
| Name: | FIV PROTEASE INHIBITOR LP-149; Ac-NA-Val-Sta-Glu-NA-NH2 |
| Formula: | C46 H58 N6 O9 |
| Fomular weight: | 838.988 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ALN, VAL, STA, GLU, ALN, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_900027 |
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,7S,10R,11S,15R)-15-{[(2S)-1-amino-3-(naphthalen-1-yl)-1-oxopropan-2-yl]carbamoyl}-11-hydroxy-10-(2-methylpropyl)-4-(naphthalen-1-ylmethyl)-2,5,8,13-tetraoxo-7-(propan-2-yl)-3,6,9,14-tetraazaoctadecan-18-oic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-yl-propanoyl]amino]-3-methyl-butanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-5-[[(2S)-1-azanyl-3-naphthalen-1-yl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2cccc1ccccc12)C(C)C)CC(C)C)CCC(=O)O)Cc4c3ccccc3ccc4 |
| InChI | InChI | 1.03 | InChI=1S/C46H58N6O9/c1-26(2)22-36(50-46(61)42(27(3)4)52-45(60)38(48-28(5)53)24-32-17-11-15-30-13-7-9-19-34(30)32)39(54)25-40(55)49-35(20-21-41(56)57)44(59)51-37(43(47)58)23-31-16-10-14-29-12-6-8-18-33(29)31/h6-19,26-27,35-39,42,54H,20-25H2,1-5H3,(H2,47,58)(H,48,53)(H,49,55)(H,50,61)(H,51,59)(H,52,60)(H,56,57)/t35-,36-,37+,38-,39+,42+/m1/s1 |
| InChIKey | InChI | 1.03 | CFJSRALSOWEJGV-UNYVCPFFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)[C@@H](O)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC(C)=O)C(C)C)[CH](O)CC(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc3cccc4ccccc34)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cccc2c1cccc2)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccc4c3cccc4)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(CC(=O)NC(CCC(=O)O)C(=O)NC(Cc1cccc2c1cccc2)C(=O)N)O)NC(=O)C(C(C)C)NC(=O)C(Cc3cccc4c3cccc4)NC(=O)C |
