PRD_000011
Summary
| Name: | N8-Actinomycin D |
| Formula: | C61 H85 N13 O16 |
| Fomular weight: | 1256.405 |
| Component type: | peptide-like |
| Polymer sequences: | THR, DVA, PRO, SAR, MVA, PXA, THR, DVA, PRO, SAR, MVA |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | ACTINOMYCIN D IS A BICYCLIC PEPTIDE, A MEMBER OF THE ACTINOMYCIN FAMILY. HERE, ACTINOMYCIN D IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | ACTINOMYCIN D CONSISTS OF TWO PENTAMER RINGS LINKED BY THE CHROMOPHORE (PXA) THE CHROMOPHORE PXA IS A MODIFIED PXZ WITH N REPLACING C-H IN POSITION 8 OF THE PHENOXAZONE RING. |
| Families: | FAM_000001 |
| Program | Version | Name |
| ACDLabs | 12.01 | 8-amino-4,6-dimethyl-7-oxo-N~9~-[(6R,9R,10S,13R,18aR)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-[(6R,9R,10S,13S,18aR)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-7H-pyrido[4,3-b][1,4]benzoxazine-1,9-dicarboxamide |
| OpenEye OEToolkits | 1.7.6 | 8-azanyl-4,6-dimethyl-7-oxidanylidene-N1,N9-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]pyrido[4,3-b][1,4]benzoxazine-1,9-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(=O)OC(C)C(C(=O)NC2C(C)C)NC(=O)c4ncc(c3OC5=C(C(=O)C(N)=C(C5=Nc34)C(=O)NC7C(=O)NC(C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(=O)OC7C)C(C)C)C(C)C)C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C61H85N13O16/c1-26(2)40-58(84)73-21-17-19-34(73)56(82)69(13)24-36(75)71(15)47(28(5)6)60(86)88-32(11)42(53(79)65-40)67-52(78)38-39(62)49(77)31(10)51-44(38)64-45-46(63-23-30(9)50(45)90-51)55(81)68-43-33(12)89-61(87)48(29(7)8)72(16)37(76)25-70(14)57(83)35-20-18-22-74(35)59(85)41(27(3)4)66-54(43)80/h23,26-29,32-35,40-43,47-48H,17-22,24-25,62H2,1-16H3,(H,65,79)(H,66,80)(H,67,78)(H,68,81)/t32-,33-,34-,35-,40-,41+,42+,43+,47-,48-/m1/s1 |
| InChIKey | InChI | 1.03 | DVAQENANCBGZCP-QPIXHXGJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)c2ncc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]6CCCN6C(=O)[C@H](NC5=O)C(C)C)C4=Nc23)N)[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]7CCCN7C1=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH]1NC(=O)[CH](NC(=O)c2ncc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[CH]5[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]6CCCN6C(=O)[CH](NC5=O)C(C)C)C4=Nc23)N)[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]7CCCN7C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)N[C@H]4[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]5CCCN5C(=O)[C@H](NC4=O)C(C)C)C)C)C(C)C)C)N)C)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)C)C)C(C)C)C)N)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C |
