PRD_002186
Summary
| Name: | 6-ammonio-N-[3-(9H-fluoren-9-yl)propanoyl]-L-norleucyl-6-ammonio-L-norleucyl-L-alpha-glutamyl-L-threonyl-L-alpha-glutamyl-L-valine |
| Formula: | C47 H70 N8 O13 |
| Fomular weight: | 955.104 |
| Component type: | peptide-like |
| Polymer sequences: | 56J, LYS, LYS, GLU, THR, GLU, VAL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 6-ammonio-N-[3-(9H-fluoren-9-yl)propanoyl]-L-norleucyl-6-ammonio-L-norleucyl-L-alpha-glutamyl-L-threonyl-L-alpha-glutamyl-L-valine |
| OpenEye OEToolkits | 1.9.2 | [(5S)-5-[[(2S)-6-azaniumyl-2-[3-(9H-fluoren-9-yl)propanoylamino]hexanoyl]amino]-6-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-6-oxidanylidene-hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc2c(cc1)c3c(C2CCC(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CCC(=O)O)C(O)C)CCC(=O)O)CCCC[NH3+])CCCC[NH3+])=O)cccc3 |
| InChI | InChI | 1.06 | InChI=1S/C47H68N8O13/c1-26(2)40(47(67)68)54-44(64)36(20-23-39(60)61)53-46(66)41(27(3)56)55-45(65)35(19-22-38(58)59)52-43(63)34(17-9-11-25-49)51-42(62)33(16-8-10-24-48)50-37(57)21-18-32-30-14-6-4-12-28(30)29-13-5-7-15-31(29)32/h4-7,12-15,26-27,32-36,40-41,56H,8-11,16-25,48-49H2,1-3H3,(H,50,57)(H,51,62)(H,52,63)(H,53,66)(H,54,64)(H,55,65)(H,58,59)(H,60,61)(H,67,68)/p+2/t27-,33+,34+,35+,36+,40+,41+/m1/s1 |
| InChIKey | InChI | 1.06 | FSRNPSFLSHAOTH-FEPWWYBNSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)CCC1c2ccccc2c3ccccc13)[C@@H](C)O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCCC[NH3+])NC(=O)CCC1c2ccccc2c3ccccc13)[CH](C)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)CCC1c2ccccc2-c3c1cccc3)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)CCC1c2ccccc2-c3c1cccc3 |
