BIRD-PRD_000457: INHIBITOR CH2-QLTSNV-Z (SUBSTRATE-ANALOG)

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_000457
• 状態: 状態: REF ONLY
• 名称: INHIBITOR CH2-QLTSNV-Z (SUBSTRATE-ANALOG)

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

• Cbz-Val-Asn-Ser-Thr-Leu-Gln-CMK (PDB)

Annotation

• 分子機能: Inhibitor of putative coronavirus NSP2 (3CL-PRO) (TGEV main proteinase) / 情報源: PubMed: 12746549

External info

• PubChem: 70680719

Family

VNSTLQ-based-chloromethylketone inhibitor

INHIBITOR CH2-QLTSNV-Z (SUBSTRATE-ANALOG)

Chemical information

組成

組成式: C₃₆H₅₅ClN₈O₁₂ / 化学式量: 827.321

• 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: ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)CC(=O)N)CO)C(O)C)CC(C)C)CCC(=O)N
• CACTVS 3.370: CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)[CH](C)O)C(=O)N[CH](CCC(N)=O)C(=O)CCl
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)CCl)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1

SMILES CANONICAL

• CACTVS 3.370: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)CCl
• OpenEye OEToolkits 1.7.6: C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)CCl)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)O

InChI

• InChI 1.03: InChI=1S/C36H55ClN8O12/c1-18(2)13-23(31(51)40-22(26(48)15-37)11-12-27(38)49)41-35(55)30(20(5)47)44-33(53)25(16-46)43-32(52)24(14-28(39)50)42-34(54)29(19(3)4)45-36(56)57-17-21-9-7-6-8-10-21/h6-10,18-20,22-25,29-30,46-47H,11-17H2,1-5H3,(H2,38,49)(H2,39,50)(H,40,51)(H,41,55)(H,42,54)(H,43,52)(H,44,53)(H,45,56)

InChIKey

• InChI 1.03: YCMUZXDEQGTSQK-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(benzyloxy)carbonyl]-L-valyl-L-asparaginyl-L-seryl-L-threonyl-N-[(3R)-6-amino-1-chloro-2,6-dioxohexan-3-yl]-L-leucinamide
• OpenEye OEToolkits 1.7.6: (phenylmethyl) N-[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S)-6-azanyl-1-chloranyl-2,6-bis(oxidanylidene)hexan-3-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate

PDBエントリ

全1件を表示しています

PDB-1p9u:
Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of anti-SARS Drugs