BIRD-PRD_000428: CYCLOTHEONAMIDE A

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_000428
• 状態: 状態: REF ONLY
• 名称: CYCLOTHEONAMIDE A

BIRD information

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

別称

• CTA (PubChem)
• N-[(3R,7R,10R,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]formamide (DrugBank)
• N-[14-Benzyl-18-(3-guanidino-propyl)-11-(4-hydroxy-benzyl)-4,8,13,16,17,20-hexaoxo-1,2,3,5,6,7,8,11,12,13,14,15,16,17,18,19,20,20a-octadecahydro-4H-3a,7,12,15,19-pentaaza-cyclopentacyclononadecen-5-yl]-formamide (PubChem)

Annotation

• 分子機能: Inhibitor of THROMBIN, EC: 3.4.21.5EC: Inhibitor of THROMBIN, EC: 3.4.21.5 / 情報源: PubMed: 8367461

由来

• Theonella sp. (無脊椎動物), Norine: NOR00471

External info

• ChemIDplus: 129033041
• DrugBank: DB04269
• MESH: C081986
• ChemSpider: 4450240
• ChEBI: 329062
• PubChem: 23644420
• PubChem: 5287991
• WikiGenes: 448736

Family

cyclotheonamide A

CYCLOTHEONAMIDE A

Chemical information

組成

組成式: C₃₆H₄₆N₉O₈ / 化学式量: 732.806

• 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=C1N4C(C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc2ccc(O)cc2)Cc3ccccc3)CCCNC(=[NH2+])/N)CCC4
• CACTVS 3.370: NC(=[NH2+])NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CNC(=O)C=C[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccccc4)NC(=O)C1=O)NC=O
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)CC2C(=O)NC(C=CC(=O)NCC(C(=O)N3CCCC3C(=O)NC(C(=O)C(=O)N2)CCCNC(=[NH2+])N)NC=O)Cc4ccc(cc4)O

SMILES CANONICAL

• CACTVS 3.370: NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)/C=C/[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)C1=O)NC=O
• OpenEye OEToolkits 1.7.6: c1ccc(cc1)C[C@@H]2C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(=O)N2)CCCNC(=[NH2+])N)NC=O)Cc4ccc(cc4)O

InChI

• InChI 1.03: InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/p+1/t24-,26+,27+,28?,29+/m1/s1

InChIKey

• InChI 1.03: CDWXSPKJKIUEQF-BBCFQETOSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: amino({3-[(3R,7S,10S,11E,16R,21aR)-7-benzyl-16-(formylamino)-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl}amino)methaniminium
• OpenEye OEToolkits 1.7.6: [azanyl-[3-[(3S,7E,9S,12R,16S,19S)-3-formamido-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexakis(oxidanylidene)-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-16-yl]propylamino]methylidene]azanium

PDBエントリ

全1件を表示しています

PDB-1tmb:
MOLECULAR BASIS FOR THE INHIBITION OF HUMAN ALPHA-THROMBIN BY THE MACROCYCLIC PEPTIDE CYCLOTHEONAMIDE A