BIRD-PRD_000420: AC-ARG-GLU-LYS-BOROARG PEPTIDYL BORONIC ACID

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_000420
• 状態: 状態: REF ONLY
• 名称: AC-ARG-GLU-LYS-BOROARG PEPTIDYL BORONIC ACID

BIRD information

• タイプ: ペプチド様 / 阻害剤
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• [(1R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]-4-(diaminomethylideneamino)butyl]-trihydroxyboranuide (PubChem)

Annotation

• 分子機能: Inhibitor of KEXIN (KEX2 PROTEASE), EC: 3.4.21.61EC: Inhibitor of KEXIN (KEX2 PROTEASE), EC: 3.4.21.61 / 情報源: PubMed: 14992578

External info

• ChemSpider: 395134
• PubChem: 448290

Family

Arg-boronate containing peptidyl boronic acid inhibitor

N-acetyl-L-alanyl-6-ammonio-N-[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]-L-norleucinamide / AC-ARG-GLU-LYS-BOROARG PEPTIDYL BORONIC ACID

Chemical information

組成

組成式: C₂₄H₅₀BN₁₁O₈ / 化学式量: 631.534

• その他: タイプ: peptide-like

履歴

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)NC(C(=O)NC(B(O)O)CCCNC(=[N@H])N)CCCC[NH3+])CCC(=O)O)C(NC(=O)C)CCCNC(=[NH2+])\N
• CACTVS 3.370: CC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=N)B(O)O
• OpenEye OEToolkits 1.7.6: B(C(CCCNC(=N)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C)(O)O

SMILES CANONICAL

• CACTVS 3.370: CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=N)B(O)O
• OpenEye OEToolkits 1.7.6: B([C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)C)(O)O

InChI

• InChI 1.03: InChI=1S/C24H48BN11O8/c1-14(37)33-15(7-4-12-31-23(27)28)20(40)35-17(9-10-19(38)39)21(41)34-16(6-2-3-11-26)22(42)36-18(25(43)44)8-5-13-32-24(29)30/h15-18,43-44H,2-13,26H2,1H3,(H,33,37)(H,34,41)(H,35,40)(H,36,42)(H,38,39)(H4,27,28,31)(H4,29,30,32)/p+2

InChIKey

• InChI 1.03: OGTYCVYRIQDSQQ-UHFFFAOYSA-P

SYSTEMATIC NAME

• ACDLabs 12.01: N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-alpha-glutamyl-6-ammonio-N-[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]-L-norleucinamide
• OpenEye OEToolkits 1.7.6: [[[(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1R)-4-carbamimidamido-1-(dihydroxyboranyl)butyl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-1r64:
The 2.2 A crystal structure of Kex2 protease in complex with Ac-Arg-Glu-Lys-boroArg peptidyl boronic acid inhibitor