PRD_002272
Summary
| Name: | (3R)-3,6-diamino-N-({(2R,5R,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl}methyl)hexanamide |
| Formula: | C25 H44 N14 O7 |
| Fomular weight: | 652.706 |
| Component type: | peptide-like |
| Polymer sequences: | KBE, DPP, UAL, MYN, DPP, ALA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3,6-diamino-N-({(2R,5R,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl}methyl)hexanamide |
| OpenEye OEToolkits | 2.0.6 | (3~{S})-~{N}-[[(2~{S},5~{S},8~{Z},15~{S})-8-[(aminocarbonylamino)methylidene]-15-azanyl-11-[(4~{R})-2-azanyl-1,4,5,6-tetrahydropyrimidin-4-yl]-2-methyl-3,6,9,12,16-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]-3,6-bis(azanyl)hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(CC(N)CCCN)NCC1NC(C(NC(C(N)CNC(C(NC(=O)/C(NC1=O)=C/NC(=O)N)C2N=C(NCC2)N)=O)=O)C)=O |
| InChI | InChI | 1.06 | InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b16-10-/t11-,12-,13-,14+,15-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | FRXNXDHFQYZYNA-GOTGUIIGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O)=C\NC(N)=O)[C@H]2CCNC(=N2)N |
| SMILES | CACTVS | 3.385 | C[CH]1NC(=O)[CH](N)CNC(=O)[CH](NC(=O)C(NC(=O)[CH](CNC(=O)C[CH](N)CCCN)NC1=O)=CNC(N)=O)[CH]2CCNC(=N2)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N1)N)[C@H]2CCNC(=N2)N)CNC(=O)C[C@H](CCCN)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)NC(C(=O)NCC(C(=O)N1)N)C2CCNC(=N2)N)CNC(=O)CC(CCCN)N |
