Name SMARTS 3D
Aliases Conformation code program analysis
Description

"Since it is necessary to grasp the structure of highly precise solution state for determining the absolute configuration of chiral drugs using Vibrational Circular Dichroism (VCD) Spectrum, for the purpose of verifying cumbersome structural analysis, We developed a program which describes applicable conformation of organic molecules by clicking operation and describes it by using python scripting language. 2D chemical structural formula can be easily searched for partial structure by SMARTS. Furthermore, it is possible to search 3D fragment structure with different molecules by incorporating the patented homology determination method (patent 5672596) into the program and combining it with SMARTS. "

Type Tool
Main Institutes of management "Environmental Management Research Institute (EMRI), National Institute of Advanced Industrial Science and Technology (AIST)"
Country of the Institute Japan
URL of the site https://staff.aist.go.jp/izumi.h/ConfCode/index.html
Interface WINDOWS version program available
Input

Protein structure

Output

Steric conformation

Input example

Unknown

Keyword
"Structure, Steric conformation, Chirality, VCD"
Amount of the all data for download(Mbyte) | Method to obtain the all data. 0.0|None
External resources (databases) in building the product. Unknown
Data type Protein structure
Biological species in the main concern
None
Conditions of use None
Frequency of updates (in last two years) Unknown
Last date of updates (date of confirmation) 2016/00/00 (2019/07/09)
Main IDs used in the products None
How to make a link to get access to each IDs. None
external databases to which this database/tool have links

None

Published papers (PubMed IDs)

PMID:27040870

Operational Status

Available