ChemComp-M34: N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: M34
• 名称: 名称: N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide

BIRD information

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

別称

• MI340 (PDB)

Annotation

• 分子機能: Inhibitor of thrombin, EC: 3.4.21.5EC: Inhibitor of thrombin, EC: 3.4.21.5 / 情報源: DOI:10.2210/pdb3t5f/pdb

External info

• PubChem: 57411954

Family

Chlorobenzyl-dimethylanamine inhibitors

N~2~-(benzylsulfonyl)-D-arginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide / N-(BENZYLSULFONYL)-3-CYCLOHEXYL-D-ALANYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / N-(BENZYLSULFONYL)GLYCYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / N-(BENZYLSULFONYL)-D-VALYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / N-(BENZYLSULFONYL)-D-ALANYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / N-(BENZYLSULFONYL)-D-LEUCYL-N-[2-(AMINOMETHYL)-5-CHLOROBENZYL]-L-PROLINAMIDE / (2S)-N-[[2-(AMINOMETHYL)-5-CHLORANYL-PHENYL]METHYL]-1-[(2S)-2-[(3-CHLORANYL-4-METHOXY-PHENYL)SULFONYLAMINO]-4-[(4-CYANOPHENYL)METHYLAMINO]-4-OXIDANYLIDENE-BUTANOYL]PYRROLIDINE-2-CARBOXAMIDE

Chemical information

組成

組成式: C₂₆H₃₅ClN₄O₄S / 原子数: 71 / 化学式量: 535.098 / 形式電荷: 0

その他

3t5f

PMS

DLE

PRO

00T

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: M34 / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3T5F / 子要素: PMS, DLE, PRO, 00T

履歴

作成	2011年8月4日

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

詳細

SMILES

• ACDLabs 12.01: O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC(C)C)CCC3
• CACTVS 3.370: CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN
• OpenEye OEToolkits 1.7.2: CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3

SMILES CANONICAL

• CACTVS 3.370: CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN
• OpenEye OEToolkits 1.7.2: CC(C)C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3

InChI

• InChI 1.03: InChI=1S/C26H35ClN4O4S/c1-18(2)13-23(30-36(34,35)17-19-7-4-3-5-8-19)26(33)31-12-6-9-24(31)25(32)29-16-21-14-22(27)11-10-20(21)15-28/h3-5,7-8,10-11,14,18,23-24,30H,6,9,12-13,15-17,28H2,1-2H3,(H,29,32)/t23-,24+/m1/s1

InChIKey

• InChI 1.03: ZOCNINZHZQAUIH-RPWUZVMVSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
• OpenEye OEToolkits 1.7.2: (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2R)-4-methyl-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide

PDBエントリ

全1件を表示しています

PDB-3t5f:
Human Thrombin In Complex With MI340