PRD_000009
Summary
| Name: | Actinomycin Z3 |
| Formula: | C62 H83 Cl N12 O18 |
| Fomular weight: | 1319.845 |
| Component type: | peptide-like |
| Polymer sequences: | CTH, DVA, POM, SAR, MAA, PXZ, THR, DVA, H5M, SAR, MVA |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | ACTINOMYCIN Z3 IS A BICYCLIC PEPTIDE, A MEMBER OF THE ACTINOMYCIN FAMILY. HERE, ACTINOMYCIN D IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | ACTINOMYCIN Z3 CONSISTS OF TWO PENTAMER RINGS LINKED BY THE CHROMOPHORE (PXZ) |
| Families: | FAM_000001 |
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-N~1~-[(6S,9R,10R,13R,16R,18aS)-9-(chloromethyl)-2,5,6,16-tetramethyl-1,4,7,11,14,17-hexaoxo-13-(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~9~-[(6S,9S,10S,13S,16S,18R,18aS)-18-hydroxy-2,5,9,16-tetramethyl-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]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide |
| OpenEye OEToolkits | 1.7.6 | 2-azanyl-N1-[(3R,6S,7S,10S,16S,19S)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexakis(oxidanylidene)-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxidanylidene-N9-[(3R,6S,7R,10S,16S,17S,19S)-7,11,14,19-tetramethyl-17-oxidanyl-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-1,9-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2N1C(C)CC(O)C1C(=O)N(C)CC(=O)N(C)C(C(=O)OC(C)C(C(=O)NC2C(C)C)NC(=O)c3ccc(c4OC5=C(C(=O)C(N)=C(C5=Nc34)C(=O)NC6C(=O)NC(C(=O)N7C(C(=O)N(C)CC(=O)N(C)C(C(=O)OC6CCl)C)CC(=O)C7C)C(C)C)C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C62H83ClN12O18/c1-24(2)42-58(86)74-28(8)19-36(77)49(74)60(88)71(14)23-39(79)73(16)48(26(5)6)62(90)91-32(12)44(55(83)66-42)68-53(81)33-18-17-27(7)51-45(33)65-47-40(41(64)50(80)29(9)52(47)93-51)54(82)69-46-37(21-63)92-61(89)31(11)72(15)38(78)22-70(13)57(85)34-20-35(76)30(10)75(34)59(87)43(25(3)4)67-56(46)84/h17-18,24-26,28,30-32,34,36-37,42-44,46,48-49,77H,19-23,64H2,1-16H3,(H,66,83)(H,67,84)(H,68,81)(H,69,82)/t28-,30?,31-,32-,34-,36+,37-,42?,43+,44-,46+,48-,49-/m0/s1 |
| InChIKey | InChI | 1.03 | PLQQUUFBVCDPMY-MVDGUPMJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[C@H]5[C@@H](CCl)OC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]6CC(=O)[C@H](C)N6C(=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]7[C@@H](O)C[C@H](C)N7C1=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH]1NC(=O)[CH](NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[CH]5[CH](CCl)OC(=O)[CH](C)N(C)C(=O)CN(C)C(=O)[CH]6CC(=O)[CH](C)N6C(=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]7[CH](O)C[CH](C)N7C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(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]5CC(=O)[C@@H](N5C(=O)[C@H](NC4=O)C(C)C)C)C)C)C)CCl)N)C)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7[C@H](C[C@@H](N7C(=O)[C@H](NC6=O)C(C)C)C)O)C)C)C(C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CC(=O)C(N5C(=O)C(NC4=O)C(C)C)C)C)C)C)CCl)N)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7C(CC(N7C(=O)C(NC6=O)C(C)C)C)O)C)C)C(C)C)C |
