BIRD-PRD_000898: METHYL (2S)-1-[(2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-AMINO-3-OXOPR...

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_000898
• 状態: 状態: REF ONLY
• 名称: METHYL (2S)-1-[(2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-AMINO-3-OXOPROPYL)-2,13-DIBENZYL-12,22-DIHYDROXY-3,5,17-TRIMETHYL-8-(2-METHYLPROPYL)-4,7,10,15,18,21-HEXAOXO-19-(PROPAN-2-YL)-3,6,9,14,17,20-HEXAAZATRICOSAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE (NON-PREFERRED NAME)

BIRD information

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

Annotation

• 分子機能: inhibitor of beta-secretase 1, EC: 3.4.23.46EC: inhibitor of beta-secretase 1, EC: 3.4.23.46 / 情報源: PubMed: 23181502

External info

• PubChem: 70680446

Family

Phe-statine containing LAFP-based protease inhibitor

METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE / METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-15-(3-[METHYL(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-8-(2-METHYLPROPYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE / METHYL (2S)-1-[(2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-AMINO-3-OXOPROPYL)-2,13-DIBENZYL-12,22-DIHYDROXY-3,5,17-TRIMETHYL-8-(2-METHYLPROPYL)-4,7,10,15,18,21-HEXAOXO-19-(PROPAN-2-YL)-3,6,9,14,17,20-HEXAAZATRICOSAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE (NON-PREFERRED NAME) / METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-8-(2-METHYLPROPYL)-15-(3-[(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE

Chemical information

組成

組成式: C₅₀H₇₄N₈O₁₂ / 化学式量: 979.169

• 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(N1C(C(=O)OC)CCC1)C(N(C(=O)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(N(C(=O)C(NC(=O)C(O)C)C(C)C)C)CCC(=O)N)Cc2ccccc2)CC(C)C)C)C)Cc3ccccc3
• CACTVS 3.370: COC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)N(C)C(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)C[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](CCC(N)=O)N(C)C(=O)[CH](NC(=O)[CH](C)O)C(C)C
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(C)C(=O)N(C)C(Cc1ccccc1)C(=O)N2CCCC2C(=O)OC)NC(=O)CC(C(Cc3ccccc3)NC(=O)C(CCC(=O)N)N(C)C(=O)C(C(C)C)NC(=O)C(C)O)O

SMILES CANONICAL

• CACTVS 3.370: COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)O)O

InChI

• InChI 1.03: InChI=1S/C50H74N8O12/c1-29(2)25-36(45(64)52-31(5)47(66)57(8)39(27-34-19-14-11-15-20-34)48(67)58-24-16-21-38(58)50(69)70-9)53-42(62)28-40(60)35(26-33-17-12-10-13-18-33)54-46(65)37(22-23-41(51)61)56(7)49(68)43(30(3)4)55-44(63)32(6)59/h10-15,17-20,29-32,35-40,43,59-60H,16,21-28H2,1-9H3,(H2,51,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31?,32-,35?,36+,37-,38-,39+,40-,43+/m1/s1

InChIKey

• InChI 1.03: WFMVRFNXMBGKEW-HTPKBZSUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: methyl (2R)-1-[(2S,5R,8S,12R,13R,16R,19S,22R)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-3,5,17-trimethyl-8-(2-methylpropyl)-4,7,10,15,18,21-hexaoxo-19-(propan-2-yl)-3,6,9,14,17,20-hexaazatricosan-1-oyl]pyrrolidine-2-carboxylate (non-preferred name)
• OpenEye OEToolkits 1.7.6: methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-azanyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-oxidanylpropanoyl]amino]butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-5-phenyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]-methyl-amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxylate

PDBエントリ

全1件を表示しています

PDB-4dv9:
Crystal structure of BACE1 with its inhibitor