PRD_000010
Summary
| Name: | 7-AminoActinomycin |
| Formula: | C62 H87 N13 O16 |
| Fomular weight: | 1270.432 |
| Component type: | peptide-like |
| Polymer sequences: | THR, DVA, PRO, SAR, MVA, PX1, 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 (PX1) THE CHROMOPHORE PX1 IS A MODIFIED PXZ WITH C-NH2 REPLACING C-H IN POSITION 7 OF THE PHENOXAZONE RING. |
| Families: | FAM_000001 |
| Program | Version | Name |
| ACDLabs | 12.01 | (1E)-7-amino-1-(hydroxy{[(6S,9S,10R,13R,18aS)-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]amino}methylidene)-2-imino-4,6-dimethyl-3-oxo-N-[(6S,9S,10R,13R,18aS)-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]-2,3-dihydro-1H-phenoxazine-9-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 3-azanyl-8-azanylidene-4,6-dimethyl-7-oxidanylidene-9-[oxidanyl-[[(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]amino]methylidene]-N-[(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]phenoxazine-1-carboxamide |
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)=C3\C(=[N@H])C(=O)C(=C4Oc5c(c(N)cc(c5N=C34)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/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49,64,69,80H,17-22,24-25,63H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)/b54-40+,64-41-/t32-,33-,36-,37-,42+,43+,44-,45+,48-,49-/m0/s1 |
| InChIKey | InChI | 1.03 | FBVNDHBPWPXHDG-BEXBMYBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H]1NC(=O)[C@@H](N/C(O)=C2/C(=N)C(=O)C(=C3Oc4c(C)c(N)cc(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)c4N=C23)C)[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)=C2C(=N)C(=O)C(=C3Oc4c(C)c(N)cc(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)c4N=C23)C)[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 | [H]/N=C\1/C(=C(N[C@H]2[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]3CCCN3C(=O)[C@H](NC2=O)C(C)C)C)C)C(C)C)C)O)C4=Nc5c(cc(c(c5OC4=C(C1=O)C)C)N)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 | Cc1c(cc(c2c1OC3=C(C(=O)C(=N)C(=C(NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)C)C)C(C)C)C)O)C3=N2)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)N |
