PRD_000967
Summary
| Name: | macrocyclic peptidomimetic |
| Formula: | C56 H84 N16 O9 |
| Fomular weight: | 1125.368 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ARG, TRP, 1E3, PHE, PRO, ALA, ARG, PRO |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000390 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(6R,9S,18aR,24S,27R,29aR)-24-(3-{[amino(iminio)methyl]amino}propyl)-6-benzyl-27-methyl-5,8,18,23,26,29-hexaoxooctacosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclopentacosin-9-yl]-L-tryptophanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC1C(=O)NC(C(=O)N3C(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NCCCCCCC1)CCC2)CCCNC(=[NH2+])\N)C)CCC3)Cc4ccccc4)Cc6c5ccccc5nc6)CCCNC(=[NH2+])/N)C |
| InChI | InChI | 1.03 | InChI=1S/C56H82N16O9/c1-34-47(74)68-42(23-14-28-63-56(59)60)53(80)71-29-15-24-45(71)51(78)61-26-12-5-3-4-9-21-41(49(76)70-44(31-36-17-7-6-8-18-36)54(81)72-30-16-25-46(72)52(79)65-34)67-50(77)43(32-37-33-64-39-20-11-10-19-38(37)39)69-48(75)40(66-35(2)73)22-13-27-62-55(57)58/h6-8,10-11,17-20,33-34,40-46,64H,3-5,9,12-16,21-32H2,1-2H3,(H,61,78)(H,65,79)(H,66,73)(H,67,77)(H,68,74)(H,69,75)(H,70,76)(H4,57,58,62)(H4,59,60,63)/p+2 |
| InChIKey | InChI | 1.03 | MEYYIZALDRYBJG-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCCCCNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=[NH2+])NC1=O)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O |
| SMILES | CACTVS | 3.370 | C[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](Cc3ccccc3)NC(=O)[CH](CCCCCCCNC(=O)[CH]4CCCN4C(=O)[CH](CCCNC(N)=[NH2+])NC1=O)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](CCCNC(N)=[NH2+])NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCCCCCCC[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)C)CCCNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(C(=O)N2CCCC2C(=O)NCCCCCCCC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)Cc4ccccc4)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C)CCCNC(=[NH2+])N |
