BIRD-PRD_000407: 1-{(2R)-2-[(8R,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-d...

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_000407
• 状態: 状態: REF ONLY
• 名称: 1-{(2R)-2-[(8R,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]- 2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide

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

• 1-[2-(8-C ARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-2-HYDROXY-ETHYL]-PYRROLIDINE-2-CARBOXYLIC ACID [1-(1-CARBAMOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-BUTYL]-AMIDE (ChemSpider)
• 1-{2-[(8R,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxoethyl}-L-prolyl-L-isoleucyl-L-valinamide (PDB)
• 2-[((2S)-1-{(2S)-2-[(3S,6S)-4,7-Diaza-6-(carbamoylmethyl)-12-oxa-5,8-dio xobicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]-2-hydroxyeth yl}pyrrolidin-2-yl)carbonylamino]-N-((1S)-1-carbamoyl-2-methylp ropyl)(2S,3S)-3-methylpentanamide (ChemSpider)
• 2-[((2S)-1-{(2S)-2-[(3S,6S)-4,7-Diaza-6-(carbamoylmethyl)-12-oxa-5,8-dioxobicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]-2-hydroxyethyl}pyrrolidin-2-yl)carbonylamino]-N-((1S)-1-carbamoyl-2-methylpropyl)(2S,3S)-3-methylpentanamide (PubChem)
• Asn-Phe-Pro-Ile-Val Macrocylic deriv (PubChem)
• MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 1 (PubChem)
• PI1 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-2-HYDROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1-(1-CARBAMOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-BUTYL]-AMIDE (PubChem)

Annotation

• 分子機能: Inhibitor of HIV-1 PROTEASE / 情報源: DOI:10.1021/ja00146a007

External info

• BindingDB: 13927
• ChemSpider: 392402
• CHEMBL: 1235296
• PubChem: 444478

Family

HYDROLYTICALLY STABLE CYCLIC PEPTIDOMIMETIC INHIBITORS

1-{(2R)-2-[(8R,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]- 2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide

Chemical information

組成

組成式: C₃₄H₅₃N₇O₈ / 化学式量: 687.827

• 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(N)C(NC(=O)C(NC(=O)C1N(CCC1)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)CC(=O)N)C(C)CC)C(C)C
• CACTVS 3.370: CC[CH](C)[CH](NC(=O)[CH]1CCCN1C[CH](O)[CH]2Cc3ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N2)cc3)C(=O)N[CH](C(C)C)C(N)=O
• OpenEye OEToolkits 1.7.6: CCC(C)C(C(=O)NC(C(C)C)C(=O)N)NC(=O)C1CCCN1CC(C2Cc3ccc(cc3)OCCCC(=O)NC(C(=O)N2)CC(=O)N)O

SMILES CANONICAL

• CACTVS 3.370: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]2Cc3ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N2)cc3)C(=O)N[C@@H](C(C)C)C(N)=O
• OpenEye OEToolkits 1.7.6: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C[C@H]([C@@H]2Cc3ccc(cc3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O

InChI

• InChI 1.03: InChI=1S/C34H53N7O8/c1-5-20(4)30(34(48)39-29(19(2)3)31(36)45)40-33(47)25-8-6-14-41(25)18-26(42)23-16-21-10-12-22(13-11-21)49-15-7-9-28(44)37-24(17-27(35)43)32(46)38-23/h10-13,19-20,23-26,29-30,42H,5-9,14-18H2,1-4H3,(H2,35,43)(H2,36,45)(H,37,44)(H,38,46)(H,39,48)(H,40,47)/t20-,23+,24-,25-,26-,29-,30+/m1/s1

InChIKey

• InChI 1.03: NTXPPIBCRQQDJL-OCOKSXSFSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-{(2R)-2-[(8R,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide
• OpenEye OEToolkits 1.7.6: (2S)-N-[(2S,3S)-1-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]-1-[(2R)-2-[(3S,6S)-6-(2-azanyl-2-oxidanylidene-ethyl)-5,8-bis(oxidanylidene)-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-oxidanyl-ethyl]pyrrolidine-2-carboxamide

PDBエントリ

全2件を表示しています

PDB-1b6j:
HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 1

PDB-1cpi:
REGIOSELECTIVE STRUCTURAL AND FUNCTIONAL MIMICRY OF PEPTIDES. DESIGN OF HYDROLYTICALLY STABLE CYCLIC PEPTIDOMIMETIC INHIBITORS OF HIV-1 PROTEASE