1I7
Summary
| Name: | Argyrin B |
| Synonyms: | (4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone |
| Formula: | C41 H46 N10 O8 S |
| Formal charge: | 0 |
| Formula weight: | 838.931 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{S},7~{S},13~{R},22~{R})-13-ethyl-4-(1~{H}-indol-3-ylmethyl)-7-[(4-methoxy-1~{H}-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C41H46N10O8S/c1-6-26-37(55)46-22(3)41(58)51(4)19-34(53)45-21(2)40-50-31(20-60-40)39(57)49-30(14-23-16-42-27-11-8-7-10-25(23)27)38(56)48-29(36(54)44-18-33(52)47-26)15-24-17-43-28-12-9-13-32(59-5)35(24)28/h7-13,16-17,20-21,26,29-30,42-43H,3,6,14-15,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)/t21-,26-,29+,30+/m1/s1 |
| InChIKey | InChI | 1.03 | OVJDNZFLEREPKG-VPMCBBNJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)c6csc(n6)[C@@H](C)NC(=O)CN(C)C(=O)C(=C)NC1=O |
| SMILES | CACTVS | 3.385 | CC[CH]1NC(=O)CNC(=O)[CH](Cc2c[nH]c3cccc(OC)c23)NC(=O)[CH](Cc4c[nH]c5ccccc45)NC(=O)c6csc(n6)[CH](C)NC(=O)CN(C)C(=O)C(=C)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1C(=O)NC(=C)C(=O)N(CC(=O)N[C@@H](c2nc(cs2)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)Cc3c[nH]c4c3c(ccc4)OC)Cc5c[nH]c6c5cccc6)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(=O)NC(=C)C(=O)N(CC(=O)NC(c2nc(cs2)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)Cc3c[nH]c4c3c(ccc4)OC)Cc5c[nH]c6c5cccc6)C)C |
