BIRD-PRD_001216: Somatostatin-14

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_001216
• 状態: 状態: REF ONLY
• 名称: Somatostatin-14

BIRD information

• タイプ: 環状ペプチド / 阻害剤
• ダウンロード: Molecular definition / Chemical definition

Chemical information

組成

組成式: C₇₆H₁₀₈N₁₈O₁₉S₂ / 化学式量: 1641.91

• その他: タイプ: peptide-like

履歴

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• CACTVS 3.385: C[CH](N)C(=O)NCC(=O)N[CH]1C[SH][SH]C[CH](NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5ccccc5)NC(=O)[CH](Cc6ccccc6)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCCC[NH3+])NC1=O)[CH](C)O)[CH](C)O)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C[SH][SH]CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])Cc2c[nH]c3c2cccc3)Cc4ccccc4)Cc5ccccc5)CC(=O)N)CCCC[NH3+])NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)Cc6ccccc6)O

SMILES CANONICAL

• CACTVS 3.385: C[C@H](N)C(=O)NCC(=O)N[C@H]1C[SH][SH]C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC1=O)[C@@H](C)O)[C@@H](C)O)C(O)=O
• OpenEye OEToolkits 1.7.6: C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C[SH][SH]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])Cc2c[nH]c3c2cccc3)Cc4ccccc4)Cc5ccccc5)CC(=O)N)CCCC[NH3+])NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)Cc6ccccc6)O

InChI

• InChI 1.03: InChI=1S/C76H106N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97,114-115H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/p+2/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1

InChIKey

• InChI 1.03: AOXJNRRXHYVFML-ATOGVRKGSA-P

SYSTEMATIC NAME

• OpenEye OEToolkits 1.7.6: 4-[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19-(4-azaniumylbutyl)-31-(2-azanyl-2-oxidanylidene-ethyl)-37-[2-[[(2S)-2-azanylpropanoyl]amino]ethanoylamino]-4-carboxy-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-10,16-bis[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33,36-undecakis(oxidanylidene)-13,25,28-tris(phenylmethyl)-1$l^{3},2$l^{3}-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-34-yl]butylazanium #

PDBエントリ

全6件を表示しています

PDB-2mi1:
Somatostatin-14 solution structure in 5% D-mannitol

PDB-7wic:
Cryo-EM structure of the SS-14-bound human SSTR2-Gi1 complex

PDB-7wj5:
Cryo-EM structure of human somatostatin receptor 2 complex with its agonist somatostatin delineates the ligand binding specificity

PDB-7xat:
Structure of somatostatin receptor 2 bound with SST14.

PDB-8zbi:
Cryo-EM structure of Somatostatin receptor 3 (SSTR3) with Gi1 complex

PDB-8zbj:
Cryo-EM structure of Somatostatin receptor 5 (SSTR5) with Gi1 complex