Crystallography Open Database

Information card for entry 7109000

Preview

Coordinates	7109000.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PEPSEQ A=5 PHE-GLY-ALA-PHE*-ILE
Chemical name	Phenyl-Glycyl-Alanyl-(α,β-dehydrophenylalanyl)-Isoleucine dihydrate
Formula	C29 H41 N5 O8
Calculated formula	C29 H41 N5 O8
SMILES	[NH3+][C@H](C(=O)NCC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)[O-])[C@H](CC)C)=Cc1ccccc1)C)Cc1ccccc1.O.O
Title of publication	Conformationally restricted short peptides inhibit human islet amyloid polypeptide (hIAPP) fibrillization
Authors of publication	Aseem Mishra; Anurag Misra; T. Sri Vaishnavi; Chaitanya Thota; Madhvi Gupta; Suryanarayanarao Ramakumar; Virander Singh Chauhan
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	2688
a	12.895 ± 0.002 Å
b	9.0534 ± 0.0016 Å
c	13.089 ± 0.002 Å
α	90°
β	104.071 ± 0.009°
γ	90°
Cell volume	1482.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180194 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/90.	7109000.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7109000.cif
75029	2013-03-06	cif/ Adding structures of 7108999, 7109000 via cif-deposit CGI script.	7109000.cif