PRD_000988
Summary
| Name: | N-benzoyl-L-norleucyl-6-ammonio-L-norleucyl-N~5~-[amino(iminio)methyl]-N-[(2S)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-ornithinamide |
| Formula: | C31 H57 N11 O5 |
| Fomular weight: | 663.855 |
| Component type: | peptide-like |
| Polymer sequences: | BEZ, NLE, LYS, ARG, OAR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000256 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-benzoyl-L-norleucyl-6-ammonio-L-norleucyl-N~5~-[amino(iminio)methyl]-N-[(2S)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-ornithinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-[[(2S)-6-azaniumyl-2-[[(2S)-2-benzamidohexanoyl]amino]hexanoyl]amino]-5-[[(2S)-5-carbamimidamido-1-oxidanyl-pentan-2-yl]amino]-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)NC(C(=O)NC(CCCNC(=[N@H])N)CO)CCCNC(=[NH2+])\N)CCCC[NH3+])CCCC)c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C31H55N11O5/c1-2-3-14-23(40-26(44)21-11-5-4-6-12-21)28(46)41-24(15-7-8-17-32)29(47)42-25(16-10-19-38-31(35)36)27(45)39-22(20-43)13-9-18-37-30(33)34/h4-6,11-12,22-25,43H,2-3,7-10,13-20,32H2,1H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)(H4,33,34,37)(H4,35,36,38)/p+2/t22-,23+,24+,25+/m0/s1 |
| InChIKey | InChI | 1.03 | FZRVLKFIQFUIPA-ZYQDXHPFSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CO)CCCNC(N)=N |
| SMILES | CACTVS | 3.370 | CCCC[CH](NC(=O)c1ccccc1)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CO)CCCNC(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCNC(=N)N)CO)NC(=O)c1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=N)N)CO)NC(=O)c1ccccc1 |
