PRD_002533
Summary
| Name: | Deacylated Microviridin J |
| Formula: | C67 H97 N17 O20 |
| Fomular weight: | 1460.589 |
| Component type: | peptide-like |
| Polymer sequences: | ILE, SER, THR, ARG, LYS, TYR, PRO, SER, ASP, TRP, GLU, GLU |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,4R,6R,10S,13S,16R,19R,22S,25S,29R,30S,33R,41R,44R)-33-(3-{[amino(iminio)methyl]amino}propyl)-30-{(2R)-2-[(2S,3R)-2-amino-3-methylpentanamido]-3-hydroxypropanamido}-44-carboxy-16,41-dihydroxy-4-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-29-methyl-2,5,11,21,24,27,31,34,46,48-decaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2~13,25~.0~6,10~]octatetracontan-40-ium (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC(NC(=O)C(N)C(C)CC)C(=O)NC1C(C)OC(=O)CC2NC(=O)C3COC(O)CCC(NC(=O)C(NC2=O)Cc2c[NH]c4ccccc42)C(=O)NC(CCC(O)[NH2+]CCCCC(NC(=O)C(CCCNC(=[NH2+])N)NC1=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N3)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H]1[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3CO[C](O)CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@@H](CC[C](O)[NH2+]CCCC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N7CCC[C@H]7C(=O)N3)C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](N)C(=O)N[CH](CO)C(=O)N[CH]1[CH](C)OC(=O)C[CH]2NC(=O)[CH]3CO[C](O)CC[CH](NC(=O)[CH](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[CH](CC[C](O)[NH2+]CCCC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC1=O)C(=O)N[CH](Cc6ccc(O)cc6)C(=O)N7CCC[CH]7C(=O)N3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1[C@H](OC(=O)C[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CC[C](OC[C@@H](C(=O)N2)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](CCCC[NH2+][C](CC[C@H](NC3=O)C(=O)O)O)NC(=O)[C@@H](NC1=O)CCCNC(=[NH2+])N)Cc5ccc(cc5)O)O)Cc6c[nH]c7c6cccc7)C)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(C(=O)NC(CO)C(=O)NC1C(OC(=O)CC2C(=O)NC(C(=O)NC3CC[C](OCC(C(=O)N2)NC(=O)C4CCCN4C(=O)C(NC(=O)C(CCCC[NH2+][C](CCC(NC3=O)C(=O)O)O)NC(=O)C(NC1=O)CCCNC(=[NH2+])N)Cc5ccc(cc5)O)O)Cc6c[nH]c7c6cccc7)C)N |
