Information card for entry 2019342

Structure parameters

• Common name: bq123
• Chemical name: BQ123: cyclo(-D-Trp-D-Asp^-^-Pro-D-Val-Leu-).Na^+^ an endothelin-1 inhibitor
• Formula: C35.22 H56.26 N6 Na2 O10.41
• Calculated formula: C35.2225 H56.26 N6 Na O10.4075
• SMILES: [Na+].O=C1N[C@H](C(N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)[O-])C(N2CCC[C@H]2C(=O)N[C@@H]1C(C)C)=O)=O)CC(C)C.O.C(C)(C)O.CC(C)O.O
• Title of publication: Caged and clustered structures of endothelin inhibitor BQ123, cyclo(-D-Trp-D-Asp−-Pro-D-Val-Leu-)χdotNa+, forming five and six coordination bonds between sodium ions and peptides
• Authors of publication: Doi, Mitsunobu; Asano, Akiko; Ishida, Toshimasa; Katsuya, Yoshio; Mezaki, Yoshihiro; Sasaki, Masahiro; Terashima, Akira; Taniguchi, Taizo; Hasegawa, Hiroshi; Shiono, Masaaki
• Journal of publication: Acta Crystallographica Section D Biological Crystallography
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 628
• a: 25.393 ± 0.0004 Å
• b: 34.7193 ± 0.0003 Å
• c: 25.7201 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22675.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0577
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.834 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No