PRD_000571
Summary
| Name: | FR901451 |
| Formula: | C60 H80 N13 O18 |
| Fomular weight: | 1271.353 |
| Component type: | peptide-like |
| Polymer sequences: | THR, THR, LEU, LYS, PHE, PRO, SER, ASP, TRP, ASP, ASP |
| Non-polymer components: | |
| BIRD class: | Antiinflammatory |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,6R,9R,15R,18R,21S,24R,25R,29S,32S,37S)-24-{[(2S,3S)-2-amino-3-hydroxybutanoyl]amino}-15-benzyl-37-carboxy-32-(1H-indol-3-ylmethyl)-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,39,46-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,45-nonaaza-40-azoniatetracyclo[16.16.10.2~6,29~.0~9,13~]hexatetracontane (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C2NC(=O)C5NC(=O)C(NC(=O)C1NC(=O)C(NC(=O)C4N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(O)C)C(OC(=O)C1)C)CC(C)C)CCCC[NH2+]C(=O)C2)Cc3ccccc3)CCC4)COC(=O)C5)Cc7c6ccccc6nc7 |
| InChI | InChI | 1.03 | InChI=1S/C60H79N13O18/c1-29(2)21-37-51(79)64-36-17-10-11-19-62-45(75)24-42(60(88)89)70-54(82)39-25-46(76)90-28-43(71-56(84)44-18-12-20-73(44)59(87)41(69-50(36)78)22-32-13-6-5-7-14-32)55(83)67-40(26-47(77)91-31(4)49(58(86)68-37)72-57(85)48(61)30(3)74)53(81)65-38(52(80)66-39)23-33-27-63-35-16-9-8-15-34(33)35/h5-9,13-16,27,29-31,36-44,48-49,63,74H,10-12,17-26,28,61H2,1-4H3,(H,62,75)(H,64,79)(H,65,81)(H,66,80)(H,67,83)(H,68,86)(H,69,78)(H,70,82)(H,71,84)(H,72,85)(H,88,89)/p+1/t30?,31?,36?,37?,38-,39-,40?,41?,42-,43?,44+,48?,49?/m0/s1 |
| InChIKey | InChI | 1.03 | IGCVJULNJMQDMD-WKMATYEGSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3COC(=O)C[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@@H](CC(=O)[NH2+]CCCC[C@H](NC1=O)C(=O)N[C@@H](Cc6ccccc6)C(=O)N7CCC[C@H]7C(=O)N3)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH]1NC(=O)[CH](NC(=O)[CH](N)[CH](C)O)[CH](C)OC(=O)C[CH]2NC(=O)[CH]3COC(=O)C[CH](NC(=O)[CH](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[CH](CC(=O)[NH2+]CCCC[CH](NC1=O)C(=O)N[CH](Cc6ccccc6)C(=O)N7CCC[CH]7C(=O)N3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCC[NH2+]C(=O)C[C@H](NC(=O)[C@@H]3CC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)Cc4c[nH]c5c4cccc5)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)Cc7ccccc7)C(=O)O)CC(C)C)NC(=O)[C@H]([C@@H](C)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(=O)NC(C(=O)NC2CCCC[NH2+]C(=O)CC(NC(=O)C3CC(=O)OCC(C(=O)NC(CC(=O)O1)C(=O)NC(C(=O)N3)Cc4c[nH]c5c4cccc5)NC(=O)C6CCCN6C(=O)C(NC2=O)Cc7ccccc7)C(=O)O)CC(C)C)NC(=O)C(C(C)O)N |
