ChemComp-0PX: N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carb...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 0PX
• 名称: 名称: N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinolin-2-ylcar; 別称: U92163

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

• Butanediamide, N1-(1-(cyclohexylmethyl)-4-(((2,2-dimethylpropyl)amino)ca rbonyl)-2-hydroxy-5-methylhexyl)-2-((2-quinolinylcarbonyl)amino )-, (1S-(1R*(R*),2R*,4R*))- (ChemSpider)
• Butanediamide, N1-(1-(cyclohexylmethyl)-4-(((2,2-dimethylpropyl)amino)carbonyl)-2-hydroxy-5-methylhexyl)-2-((2-quinolinylcarbonyl)amino)-, (1S-(1R*(R*),2R*,4R*))- (PubChem)
• Butanediamide, N1-[1-(cyclohexylmethyl)-4-[[(2,2-dimethylpropyl)amino]carbonyl]-2-hydroxy-5-methylhexyl]-2-[(2-quinolinylcarbonyl)amino]-, [1S-[1R*(R*),2R*,4R*]]-(9CI) (Scifinder)
• Qnc-asn-cha-psi(CH(OH)CH2)-val-npt (PubChem)
• Qnc-asn-cha-psi(CH(OH)CH2)-val-nptthyl)-4-(((2,2-dimethylpropyl)amino)ca rbonyl)-2-hydroxy-5-methylhexyl)-2-((2-quinolinylcarbonyl)amino )-, (1S-(1R*(R*),2R*,4R*))- (ChemSpider)
• Quinoline-2-carbonyl-asparaginyl-cyclohexylalanyl-psi(CH(OH)CH2)-valyl-neopentylamine (PubChem)
• Quinoline-2-carbonyl-asparaginyl-cyclohexylalanyl-psi(CH(OH)CH2)-valyl-neopentylaminedroxy-5-methylhexyl)-2-((2-quinolinylcarbonyl)amino )-, (1S-(1R*(R*),2R*,4R*))- (ChemSpider)
• U 92163 (PubChem)
• U-92163 (PubChem)
• U92163 (PDB, ChemSpider, PubChem)

Annotation

• 分子機能: inhibitor of HIV-2 PROTEASE, EC: 3.4.23.47EC: inhibitor of HIV-2 PROTEASE, EC: 3.4.23.47 / 情報源: PubMed: 8514751

External info

• ChemIDplus: 149607216
• MESH: C081776
• ChemSpider: 2338944
• PubChem: 3081317
• CAS: 149607-21-6

Family

U92163

N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinolin-2- ylcarbonyl)-L-aspartamide

Chemical information

組成

組成式: C₃₄H₅₁N₅O₅ / 原子数: 95 / 化学式量: 609.799 / 形式電荷: 0

その他

1ivq

QNC

ASN

CPV

NPT

タイプ: peptide-like / PDB分類: HETAIN / 3文字コード: 0PX / 理論座標の詳細: Corina / モデル座標のPDB-ID: 1IVQ / モデル座標の詳細: not provided / 子要素: QNC, ASN, CPV, NPT

履歴

作成	2008年9月14日
aromatic_flag"を修正	2011年6月4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 / PubChem / ZINC / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(NCC(C)(C)C)C(C(C)C)CC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)CC(=O)N)CC3CCCCC3
• CACTVS 3.370: CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C
• OpenEye OEToolkits 1.7.0: CC(C)C(CC(C(CC1CCCCC1)NC(=O)C(CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C

SMILES CANONICAL

• CACTVS 3.370: CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C
• OpenEye OEToolkits 1.7.0: CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C

InChI

• InChI 1.03: InChI=1S/C34H51N5O5/c1-21(2)24(31(42)36-20-34(3,4)5)18-29(40)27(17-22-11-7-6-8-12-22)38-33(44)28(19-30(35)41)39-32(43)26-16-15-23-13-9-10-14-25(23)37-26/h9-10,13-16,21-22,24,27-29,40H,6-8,11-12,17-20H2,1-5H3,(H2,35,41)(H,36,42)(H,38,44)(H,39,43)/t24-,27-,28-,29-/m0/s1

InChIKey

• InChI 1.03: YFPJVAMWHSOWMB-JSRHHAARSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N~1~-{(2S,3S,5S)-1-cyclohexyl-5-[(2,2-dimethylpropyl)carbamoyl]-3-hydroxy-6-methylheptan-2-yl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide
• OpenEye OEToolkits 1.7.0: (2S)-N-[(2S,3S,5S)-1-cyclohexyl-5-(2,2-dimethylpropylcarbamoyl)-3-hydroxy-6-methyl-heptan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide

PDBエントリ

全1件を表示しています

PDB-1ivq:
THE CRYSTALLOGRAPHIC STRUCTURE OF THE PROTEASE FROM HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 WITH TWO SYNTHETIC PEPTIDIC TRANSITION STATE ANALOG INHIBITORS