PRD_002558
Summary
| Name: | DGN-DVA-YC3-GLU-PRO-THR-THR-PHE-MAA-A1BC0 inhibitor |
| Formula: | C62 H84 N12 O14 S2 |
| Fomular weight: | 1285.532 |
| Component type: | peptide-like |
| Polymer sequences: | DGN, DVA, YC3, GLU, PRO, THR, THR, PHE, MAA, A1BC0 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 14.52 | (4S,6R,11S,14S,17S,23M,32S,35R,38R,41S,44R,46aS)-11-(3-amino-3-oxopropyl)-38-benzyl-41,44-bis[(1S)-1-hydroxyethyl]-N,N,35,36-tetramethyl-5,9,12,15,34,37,40,43,46,48-decaoxo-14-(propan-2-yl)-1,2,3,5,6,7,8,9,10,11,12,13,14,15,16,17,18,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,46a-tetratriacontahydro-28H-6,17-(epiminomethano)-23,19-(metheno)pyrrolo[2,1-t][2,3,6,9,12,15,18,21,27,30,33]benzodithianonaazacyclodotetracontine-32-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},18~{R},21~{S},24~{S},27~{S},30~{S},33~{S},39~{S},44~{R},47~{R})-44-(3-azanyl-3-oxidanylidene-propyl)-~{N},~{N},21,22-tetramethyl-27,30-bis[(1~{R})-1-oxidanylethyl]-20,23,26,29,32,38,42,45,48,50-decakis(oxidanylidene)-24-(phenylmethyl)-47-propan-2-yl-15,16-dithia-19,22,25,28,31,37,43,46,49,51-decazapentacyclo[37.10.2.1^{3,7}.0^{8,13}.0^{33,37}]dopentaconta-3(52),4,6,8,10,12-hexaene-18-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN(C)C(=O)C1NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C2NC(=O)C(Cc3cc(ccc3)c3ccccc3CSSC1)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)CC2)C(C)C)C(C)O)C(C)O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CC[C@@H]2NC(=O)[C@H](Cc3cccc(c3)c4ccccc4CSSC[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C2=O)[C@@H](C)O)[C@@H](C)O)C(=O)N(C)C)NC1=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1NC(=O)[CH](CCC(N)=O)NC(=O)CC[CH]2NC(=O)[CH](Cc3cccc(c3)c4ccccc4CSSC[CH](NC(=O)[CH](C)N(C)C(=O)[CH](Cc5ccccc5)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH]6CCCN6C2=O)[CH](C)O)[CH](C)O)C(=O)N(C)C)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1C(=O)N[C@@H](CSSCc2ccccc2-c3cccc(c3)C[C@H]4C(=O)N[C@@H](CCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N4)C(C)C)CCC(=O)N)C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)Cc6ccccc6)[C@@H](C)O)[C@@H](C)O)C(=O)N(C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1C(=O)NC(CSSCc2ccccc2-c3cccc(c3)CC4C(=O)NC(CCC(=O)NC(C(=O)NC(C(=O)N4)C(C)C)CCC(=O)N)C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C)Cc6ccccc6)C(C)O)C(C)O)C(=O)N(C)C |
