BIRD-PRD_001126: Selenomethionine derivative of Microcin C7

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001126
• Status: Status: REF ONLY
• Name: Selenomethionine derivative of Microcin C7

BIRD information

• Type: Polypeptide / Inhibitor
• Downloads: Molecular definition / Chemical definition / Family definition

Synonyms

• SeMet-MccA (PDB)

Annotation

• Function: Substrate of MccB / Info source: PubMed: 19494832

Family

Microcin

Microcin C7 / Microcin J25 / Selenomethionine derivative of Microcin C7 / Microcin C7 iso-ASN analog

Chemical information

Composition

Formula: C₂₈H₅₁N₁₂O₁₁Se / Formula weight: 810.738

• Others: Type: peptide-like

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)C)CC(=O)N)C(O)C)CCCNC(=[NH2+])/N)C(N)CC[Se]C
• CACTVS 3.385: C[Se]CC[CH](N)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH]([CH](C)O)C(=O)NCC(=O)N[CH](CC(N)=O)C(=O)N[CH](C)C(=O)N[CH](CC(N)=O)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC[Se]C)N)O

SMILES CANONICAL

• CACTVS 3.385: C[Se]CC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(O)=O
• OpenEye OEToolkits 1.7.6: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC[Se]C)N)O

InChI

• InChI 1.03: InChI=1S/C28H50N12O11Se/c1-12(22(45)39-17(27(50)51)10-19(31)43)36-25(48)16(9-18(30)42)37-20(44)11-35-26(49)21(13(2)41)40-24(47)15(5-4-7-34-28(32)33)38-23(46)14(29)6-8-52-3/h12-17,21,41H,4-11,29H2,1-3H3,(H2,30,42)(H2,31,43)(H,35,49)(H,36,48)(H,37,44)(H,38,46)(H,39,45)(H,40,47)(H,50,51)(H4,32,33,34)/p+1/t12?,13-,14+,15-,16-,17?,21-/m0/s1

InChIKey

• InChI 1.03: PURCVNCIZJKNTN-BCADJKBXSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: N~5~-[amino(iminio)methyl]-N~2~-[(2R)-2-amino-4-(methylselanyl)butanoyl]-L-ornithyl-L-threonylglycyl-L-asparaginyl-L-alanyl-L-asparagine
• OpenEye OEToolkits 1.7.6: [azanyl-[[(4S)-5-[[(2S,3R)-1-[[2-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-4-azanyl-1-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-2-azanyl-4-methylselanyl-butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

PDB entries

Showing all 2 items

PDB-3h9j:
Crystal structure of E. coli MccB + AMPCPP + SeMeT MccA

PDB-3h9q:
Crystal structure of E. coli MccB + SeMet MccA