ODB
Summary
| Name: | (10S,14S,17R)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide |
| Synonyms: | P2 macrocycle (10S,14S,17R)-14-(3-guanidinopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-17-carboxamide |
| Formula: | C33 H46 N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 666.834 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (10~{S},14~{S},17~{R})-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C33H46N8O5S/c34-31(45)28-21-47-20-25-10-4-2-8-23(25)17-40(16-22-7-1-3-9-24(22)19-42)18-30(44)41-14-6-11-26(41)15-29(43)38-27(32(46)39-28)12-5-13-37-33(35)36/h1-4,7-10,26-28,42H,5-6,11-21H2,(H2,34,45)(H,38,43)(H,39,46)(H4,35,36,37)/t26-,27-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | IXLKCOMKHVAIOV-KCHLEUMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCC[C@@H]1NC(=O)C[C@@H]2CCCN2C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[C@H](NC1=O)C(N)=O |
| SMILES | CACTVS | 3.385 | NC(=N)NCCC[CH]1NC(=O)C[CH]2CCCN2C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[CH](NC1=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NCCC[C@H]1C(=O)N[C@@H](CSCc2ccccc2CN(CC(=O)N3CCC[C@H]3CC(=O)N1)Cc4ccccc4CO)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CN(CC(=O)N3CCCC3CC(=O)NC(C(=O)NC(CSC2)C(=O)N)CCCNC(=N)N)Cc4ccccc4CO |
