PRD_000970
Summary
| Name: | Synthetic peptide LR |
| Formula: | C43 H72 N13 O13 S |
| Fomular weight: | 1011.176 |
| Component type: | peptide-like |
| Polymer sequences: | LEU, SER, CYS, GLN, LEU, TYR, GLN, ARG |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | L-leucyl-L-seryl-L-cysteinyl-L-glutaminyl-L-leucyl-L-tyrosyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithine |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-4-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CO)CS)CCC(=O)N)CC(C)C)Cc1ccc(O)cc1)CCC(=O)N)CCCNC(=[NH2+])/N |
| InChI | InChI | 1.03 | InChI=1S/C43H71N13O13S/c1-21(2)16-25(44)35(61)55-31(19-57)40(66)56-32(20-70)41(67)51-27(12-14-34(46)60)37(63)53-29(17-22(3)4)38(64)54-30(18-23-7-9-24(58)10-8-23)39(65)50-26(11-13-33(45)59)36(62)52-28(42(68)69)6-5-15-49-43(47)48/h7-10,21-22,25-32,57-58,70H,5-6,11-20,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,65)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,55,61)(H,56,66)(H,68,69)(H4,47,48,49)/p+1/t25-,26+,27-,28-,29-,30-,31+,32+/m1/s1 |
| InChIKey | InChI | 1.03 | SWZUPEQPZWJDHL-UXFZOBANSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](N)C(=O)N[CH](CO)C(=O)N[CH](CS)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)N |
