PRD_002496
Summary
| Name: | evybactin |
| Formula: | C64 H91 N21 O21 |
| Fomular weight: | 1490.535 |
| Component type: | peptide-like |
| Polymer sequences: | NLF, THR, DAR, THR, MHS, IAS, DSN, PHE, GLY, DAR, SER, IAS |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-formyl-L-tryptophyl-L-threonyl-N~5~-[amino(iminio)methyl]-N-{(4S,7S,10R,16S,19R,23S,26S,29S,30R)-10-(3-{[amino(iminio)methyl]amino}propyl)-16-benzyl-4,23-dicarboxy-7,19-bis(hydroxymethyl)-30-methyl-26-[(1-methyl-1H-imidazol-5-yl)methyl]-2,6,9,12,15,18,21,25,28-nonaoxo-1-oxa-5,8,11,14,17,20,24,27-octaazacyclotriacontan-29-yl}-D-ornithinamide |
| OpenEye OEToolkits | 2.0.7 | [[3-[(4~{S},7~{S},10~{R},16~{S},19~{R},23~{S},26~{S},29~{S},30~{R})-29-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-formamido-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanoyl]amino]-4,23-dicarboxy-7,19-bis(hydroxymethyl)-30-methyl-26-[(3-methylimidazol-4-yl)methyl]-2,6,9,12,15,18,21,25,28-nonakis(oxidanylidene)-16-(phenylmethyl)-1-oxa-5,8,11,14,17,20,24,27-octazacyclotriacont-10-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(O)C(NC(=O)C(Cc1c[NH]c2ccccc12)NC=O)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC1C(=O)NC(Cc2cncn2C)C(=O)NC(CC(=O)NC(CO)C(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CO)C(=O)NC(CC(=O)OC1C)C(=O)O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=O)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H]3[C@@H](C)OC(=O)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](CO)NC(=O)C[C@H](NC(=O)[C@H](Cc5cncn5C)NC3=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH]3[CH](C)OC(=O)C[CH](NC(=O)[CH](CO)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](Cc4ccccc4)NC(=O)[CH](CO)NC(=O)C[CH](NC(=O)[CH](Cc5cncn5C)NC3=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O1)C(=O)O)CO)CCCNC(=[NH2+])N)Cc2ccccc2)CO)C(=O)O)Cc3cncn3C)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5c4cccc5)NC=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CC(=O)O1)C(=O)O)CO)CCCNC(=[NH2+])N)Cc2ccccc2)CO)C(=O)O)Cc3cncn3C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C(C)O)NC(=O)C(Cc4c[nH]c5c4cccc5)NC=O |
