PRD_002295
Summary
| Name: | |
| Formula: | C89 H131 N23 O25 S3 |
| Fomular weight: | 2019.327 |
| Component type: | peptide-like |
| Polymer sequences: | CYS, LYS, GLN, DAL, CYS, ALA, PHE, GLY, PRO, PHE, DBB, PHE, VAL, CYS, BH2, GLY, ASN, DBB, LYS |
| Non-polymer components: | |
| BIRD class: | Lantibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(5~{S})-5-[[(2~{R})-2-[[(2~{S})-2-[2-[[(2~{S},3~{R})-2-[[(1~{S},4~{S},7~{S},16~{S},19~{S},22~{R},25~{S},29~{R},32~{S},35~{S})-25-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{R})-2-azanyl-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-19,38-dimethyl-3,6,12,15,18,21,24,31,34,37-decakis(oxidanylidene)-4,16,35-tris(phenylmethyl)-32-propan-2-yl-27,39-dithia-2,5,11,14,17,20,23,30,33,36-decazatricyclo[20.15.3.0^{7,11}]tetracontan-29-yl]carbonylamino]-3,4-bis(oxidanyl)-4-oxidanylidene-butanoyl]amino]ethanoylamino]-4-azanyl-4-oxidanylidene-butanoyl]amino]butanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CS)C(=O)N[C@H]2CS[C@@H](C)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](C)NC2=O)C(=O)N[C@@H](Cc6ccccc6)C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C(O)=O)C(=O)N[C@@H](CCCC[NH3+])C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](NC(=O)[CH](CC(N)=O)NC(=O)CNC(=O)[CH](NC(=O)[CH]1CSC[CH](NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](N)CS)C(=O)N[CH]2CS[CH](C)[CH](NC(=O)[CH](Cc3ccccc3)NC(=O)[CH]4CCCN4C(=O)CNC(=O)[CH](Cc5ccccc5)NC(=O)[CH](C)NC2=O)C(=O)N[CH](Cc6ccccc6)C(=O)N[CH](C(C)C)C(=O)N1)[CH](O)C(O)=O)C(=O)N[CH](CCCC[NH3+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H]([C@H](C(=O)O)O)NC(=O)[C@@H]1CSC[C@H](C(=O)N[C@H]2CSC([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C)Cc5ccccc5)Cc6ccccc6)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(C(=O)NC(CCCC[NH3+])C(=O)O)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(C(C(=O)O)O)NC(=O)C1CSCC(C(=O)NC2CSC(C(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)Cc3ccccc3)NC(=O)C(NC(=O)C4CCCN4C(=O)CNC(=O)C(NC(=O)C(NC2=O)C)Cc5ccccc5)Cc6ccccc6)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CS)N |
