PRD_000943
Summary
| Name: | Protein phyllopod |
| Formula: | C74 H138 N24 O16 S |
| Fomular weight: | 1652.104 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LYS, LEU, ARG, PRO, VAL, ALA, MET, VAL, ARG, PRO, PRK, VAL, ARG |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-6-ammonio-L-norleucyl-L-leucyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-prolyl-L-valyl-L-alanyl-L-methionyl-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-prolyl-N~6~-propanoyl-L-lysyl-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithine |
| OpenEye OEToolkits | 1.9.2 | [[[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-6-azaniumyl-hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-6-(propanoylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)O)CCCNC(=[NH2+])/N)C(C)C)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCCC[NH3+])CC(C)C)CCCNC(=[NH2+])/N)CCC1)C(C)C)C)CCSC)C(C)C)CCCNC(=[NH2+])\N)CCC2)CCCCNC(=O)CC |
| InChI | InChI | 1.06 | InChI=1S/C74H134N24O16S/c1-13-55(100)82-32-17-15-24-47(61(103)94-58(43(8)9)68(110)92-51(71(113)114)27-20-35-85-74(80)81)89-64(106)53-28-21-36-97(53)70(112)50(26-19-34-84-73(78)79)91-67(109)57(42(6)7)95-62(104)48(30-38-115-12)88-59(101)44(10)86-66(108)56(41(4)5)96-65(107)54-29-22-37-98(54)69(111)49(25-18-33-83-72(76)77)90-63(105)52(39-40(2)3)93-60(102)46(87-45(11)99)23-14-16-31-75/h40-44,46-54,56-58H,13-39,75H2,1-12H3,(H,82,100)(H,86,108)(H,87,99)(H,88,101)(H,89,106)(H,90,105)(H,91,109)(H,92,110)(H,93,102)(H,94,103)(H,95,104)(H,96,107)(H,113,114)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/p+4/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,56-,57-,58-/m0/s1 |
| InChIKey | InChI | 1.06 | YBOUSCRLHKINTH-ATZSMFSESA-R |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O |
| SMILES | CACTVS | 3.385 | CCC(=O)NCCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(=O)[CH](CCSC)NC(=O)[CH](C)NC(=O)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCC[NH3+])NC(C)=O)C(C)C)C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)NCCCCC(C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C |
