PRD_000346
Summary
| Name: | N-{(2R)-3-phenyl-2-[(L-prolyl-L-threonyl-L-alpha-glutamyl)amino]propyl}-L-phenylalanyl-N~5~-[amino(iminio)methyl]- L-ornithyl-L-glutamic acid |
| Formula: | C43 H63 N10 O12 |
| Fomular weight: | 912.02 |
| Component type: | peptide-like |
| Polymer sequences: | PRO, THR, GLU, PUK, ARG, GLU |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000218 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2R)-3-phenyl-2-[(L-prolyl-L-threonyl-L-alpha-glutamyl)amino]propyl}-L-phenylalanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-glutamic acid |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-5-[[(2S)-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S,3R)-3-oxidanyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenyl-propyl]amino]-3-phenyl-propanoyl]amino]pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)CNC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCCNC(=[NH2+])/N)Cc2ccccc2)CCC(=O)O)C(O)C)C3NCCC3 |
| InChI | InChI | 1.03 | InChI=1S/C43H62N10O12/c1-25(54)36(53-37(59)29-14-8-20-46-29)41(63)51-31(16-18-34(55)56)38(60)49-28(22-26-10-4-2-5-11-26)24-48-33(23-27-12-6-3-7-13-27)40(62)50-30(15-9-21-47-43(44)45)39(61)52-32(42(64)65)17-19-35(57)58/h2-7,10-13,25,28-33,36,46,48,54H,8-9,14-24H2,1H3,(H,49,60)(H,50,62)(H,51,63)(H,52,61)(H,53,59)(H,55,56)(H,57,58)(H,64,65)(H4,44,45,47)/p+1/t25-,28+,29-,30?,31-,32-,33-,36+/m0/s1 |
| InChIKey | InChI | 1.03 | WNWJVPXOYQRRNI-BOJKBDEQSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc3ccccc3 |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](NC(=O)[CH]1CCCN1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CN[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCC(O)=O)C(O)=O)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)CN[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]3CCCN3)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)CNC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C3CCCN3)O |
