ChemComp-2Y2: N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 2Y2
• 名称: 名称: N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfa; 別称: CP-108,420

BIRD information

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

別称

• 1H-Benzoimidazole-2-carboxylic acid {1-[1-cyclohexylmethyl-2-hydroxy-4-(2-morpholin-4-yl-ethylcarbamoyl)-hept-6-ynylcarbamoyl]-2-methylsulfanyl-ethyl}-amide (PubChem)
• CP-108,420 (PDB)
• N-[(2R)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylcarbamoyl)oct-7-yn-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem)

Annotation

• 分子機能: inhibitor of saccharopepsin, EC: 3.4.23.25EC: inhibitor of saccharopepsin, EC: 3.4.23.25 / 情報源: PubMed: 11061973

External info

• BindingDB: 50113847
• ChemSpider: 8659682
• ChEBI: 231961
• ChEMBL: 83697
• PubChem: 10484275

Family

ALC_hydroxyethylene containing peptide-like inhibitor

CP-108,420 / CP-72,647 / CP81,198

Chemical information

組成

組成式: C₃₃H₄₈N₆O₅S / 原子数: 93 / 化学式量: 640.836 / 形式電荷: 0

その他

1fq4

TRM

SMC

PCE

EMR

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 2Y2 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1FQ4 / 子要素: TRM, SMC, PCE, EMR

履歴

作成	2010年11月10日
記述子を修正	2011年6月4日
Modify synonyms	2020年6月5日

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

詳細

SMILES

• ACDLabs 12.01: O=C(c2nc1ccccc1n2)NC(C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN4CCOCC4)CC#C)CSC
• CACTVS 3.370: CSC[CH](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[CH](CC3CCCCC3)[CH](O)C[CH](CC#C)C(=O)NCCN4CCOCC4
• OpenEye OEToolkits 1.7.0: CSCC(C(=O)NC(CC1CCCCC1)C(CC(CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3

SMILES CANONICAL

• CACTVS 3.370: CSC[C@H](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[C@@H](CC3CCCCC3)[C@H](O)C[C@@H](CC#C)C(=O)NCCN4CCOCC4
• OpenEye OEToolkits 1.7.0: CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](C[C@@H](CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3

InChI

• InChI 1.03: InChI=1S/C33H48N6O5S/c1-3-9-24(31(41)34-14-15-39-16-18-44-19-17-39)21-29(40)27(20-23-10-5-4-6-11-23)37-32(42)28(22-45-2)38-33(43)30-35-25-12-7-8-13-26(25)36-30/h1,7-8,12-13,23-24,27-29,40H,4-6,9-11,14-22H2,2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,43)/t24-,27+,28+,29-/m1/s1

InChIKey

• InChI 1.03: MDCNERSXJOKFTF-ZLPBPMGLSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
• OpenEye OEToolkits 1.7.0: N-[(2R)-1-[[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylcarbamoyl)oct-7-yn-2-yl]amino]-3-methylsulfanyl-1-oxo-propan-2-yl]-1H-benzimidazole-2-carboxamide

PDBエントリ

全1件を表示しています

PDB-1fq4:
CRYSTAL STRUCTURE OF A COMPLEX BETWEEN HYDROXYETHYLENE INHIBITOR CP-108,420 AND YEAST ASPARTIC PROTEINASE A