Crystallography Open Database

Information card for entry 7110804

Preview

Coordinates	7110804.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
180222 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110804.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110804.cif
95919	2014-01-28	cif/ Adding structures of 7110804 via cif-deposit CGI script.	7110804.cif