BIRD-PRD_000893: METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DI...

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_000893
• 状態: 状態: REF ONLY
• 名称: 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

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

• CHEMBL: 2181011
• PubChem: 66575069

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: C₅₄H₆₉N₇O₁₁S / 化学式量: 1024.231

• 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)c3cc(C(=O)NC(c2ccccc2)C)cc(N(C)S(=O)(=O)C)c3)Cc4ccccc4)CC(C)C)C)C)Cc5ccccc5
• 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)c4cc(cc(c4)C(=O)N[CH](C)c5ccccc5)N(C)[S](C)(=O)=O
• 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)c4cc(cc(c4)N(C)S(=O)(=O)C)C(=O)NC(C)c5ccccc5)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)c4cc(cc(c4)C(=O)N[C@H](C)c5ccccc5)N(C)[S](C)(=O)=O
• OpenEye OEToolkits 1.7.6: C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc4ccccc4)C(=O)N5CCC[C@H]5C(=O)OC)O

InChI

• InChI 1.03: InChI=1S/C54H69N7O11S/c1-34(2)27-44(51(66)56-36(4)52(67)59(5)46(29-38-21-14-10-15-22-38)53(68)61-26-18-25-45(61)54(69)72-7)57-48(63)33-47(62)43(28-37-19-12-9-13-20-37)58-50(65)41-30-40(31-42(32-41)60(6)73(8,70)71)49(64)55-35(3)39-23-16-11-17-24-39/h9-17,19-24,30-32,34-36,43-47,62H,18,25-29,33H2,1-8H3,(H,55,64)(H,56,66)(H,57,63)(H,58,65)/t35-,36?,43+,44+,45+,46+,47?/m1/s1

InChIKey

• InChI 1.03: BYPTUSJUZLWKPS-KQAAPZOOSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: methyl (2S)-1-[(2S,5R,8S,12R,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 (non-preferred name)
• OpenEye OEToolkits 1.7.6: methyl (2S)-1-[(2R)-2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(3S,4S)-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]-3-oxidanyl-5-phenyl-pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carboxylate

PDBエントリ

全1件を表示しています

PDB-3uqr:
Crystal structure of BACE1 with its inhibitor