PRD_000007
Summary
| Name: | Actinomycin X2 |
| Formula: | C62 H84 N12 O17 |
| Fomular weight: | 1269.401 |
| Component type: | peptide-like |
| Polymer sequences: | THR, DVA, DPL, SAR, MVA, PXZ, THR, DVA, PRO, SAR, MVA |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | ACTINOMYCIN X2 IS A BICYCLIC PEPTIDE, A MEMBER OF THE ACTINOMYCIN FAMILY. HERE, ACTINOMYCIN X2 IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | ACTINOMYCIN X2 CONSISTS OF TWO PENTAMER RINGS LINKED BY THE CHROMOPHORE (PXZ) |
| Families: | FAM_000001 |
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-4,6-dimethyl-3-oxo-N~1~-[(6S,9S,10R,13R,18aS)-2,5,9-trimethyl-1,4,7,11,14,17-hexaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~9~-[(6R,9S,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]-3H-phenoxazine-1,9-dicarboxamide |
| OpenEye OEToolkits | 1.7.6 | 2-azanyl-4,6-dimethyl-3-oxidanylidene-N1-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15,18-hexakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N9-[(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-1,9-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)c3ccc(c4OC5=C(C(=O)C(N)=C(C5=Nc34)C(=O)NC7C(=O)NC(C(=O)N6CC(=O)CC6C(=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/C62H84N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-33,36-37,42-45,48-49H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)/t32-,33-,36+,37+,42+,43-,44+,45-,48?,49+/m1/s1 |
| InChIKey | InChI | 1.03 | GQZJMUMSSGCVFS-KSDZZSNTSA-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](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CC(=O)CN6C(=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)c2ccc(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]6CC(=O)CN6C(=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 | 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)CN5C(=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 | Cc1ccc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CC(=O)CN5C(=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 |
