Information card for entry 7110804

Structure parameters

• Common name: BQ123
• Chemical name: Endothelin inhibitor BQ123 Na: cyclo(-D-Trp-D-Asp-Pro-D-Val-Leu-),Na
• Formula: C148 H248 N24 Na4 O46
• Calculated formula: C144.888 H222.368 N25 Na4 O45.376
• SMILES: [Na]1234(OC(C[C@H]5NC6=[O][Na]7([O]=C(N[C@@H]6Cc6c[nH]c8ccccc68)[C@@H](NC(=[O]2)[C@H](NC(=O)[C@H]2N(C5=[O]1)CCC2)C(C)C)CC(C)C)([OH2])[OH2][Na]1([O]=C2[C@H]5N([C@H]6[C@@H]8NC(=O)[C@H](NC(=[O]1)[C@@H](NC(=[O][Na]19(OC(C8)=O)(O6)OC(C[C@H]6NC(=O)[C@H](NC(=O)[C@@H](NC(=[O]9)[C@H](NC(=O)[C@H]8N(C6=[O]1)CCC8)C(C)C)CC(C)C)Cc1c[nH]c6ccccc16)=O)[C@H](N2)C(C)C)CC(C)C)Cc1c[nH]c2[nH+]cccc12)CCC5)([OH2])([OH2]7)[OH2])=O)OC(=O)C[C@H]1NC(=O)[C@H](NC(=O)[C@@H](NC(=[O]4)[C@H](NC(=O)[C@H]2N([C@@H]1O3)CCC2)C(C)C)CC(C)C)Cc1c[nH]c2ccccc12.OC(C)C.OC(C)C.OC(C)C.OC(C)C.OC(C)C.OC(C)C.OC(C)C.O.O.O.O.O.O.O
• Title of publication: Unique sodium-caged structure of a potent endothelin-1 inhibitor: crystal structure of BQ123 sodium salt, cyclo(-d-Trp-d-Asp−-Pro-d-Val-Leu-)·Na+
• Authors of publication: Doi, Mitsunobu; Ishida, Toshimasa; Katsuya, Yoshio; Mezaki, Yoshihiro; Sasaki, Masahiro; Terashima, Akira; Taniguchi, Taizo; Hasegawa, Hiroshi; Shiono, Masaaki
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 743
• a: 25.399 ± 0.005 Å
• b: 34.717 ± 0.005 Å
• c: 25.74 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22697 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.834 Å
• Diffraction radiation type: doublemonochromatedbeam
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No