Therapeutic Targets Database
BIDD Pharmainformatics Databases
 
   
   

 

TTD Drug ID: DNC000864

Drug Information
NameLB30812
IndicationNot AvailableExperimental    
Structure

Click to save drug structure in 3D MOL format

Click to save drug structure in 2D MOL format
InChI1S/C28H32N6O4S.C2HF3O2/c29-26(30)22-13-11-19(12-14-22)17-32-27(35
)23-15-16-34(18-23)28(36)25(33-39(31,37)38)24(20-7-3-1-4-8-20)21-
9-5-2-6-10-21;3-2(4,5)1(6)7/h1-14,23-25,33H,15-18H2,(H3,29,30)(H,
32,35)(H2,31,37,38);(H,6,7)/t23-,25-;/m1./s1
InChIKeyRNDLEWFHHMPODL-ZHEQYFEDSA-N
Canonical SMILESC1CN(CC1C(=O)NCC2=CC=C(C=C2)C(=N)N)C(=O)C(C(C3=CC=CC=C3)C4=CC=CC=C4)NS(=
O)(=O)N.C(=O)(C(F)(F)F)O    
Isomeric SMILESC1CN(C[C@@H]1C(=O)NCC2=CC=C(C=C2)C(=N)N)C(=O)[C@@H](C(C3=CC=CC=C3)C4=CC=
CC=C4)NS(=O)(=O)N.C(=O)(C(F)(F)F)O
FormulaC28H32N6O4SC2HF3O2
PubChem Compound IDCID 56603775.
TargetThrombinInhibitor[1]
Ref 1Efficacious and orally bioavailable thrombin inhibitors based on a 2,5-thienylamidine at the P1 position: discovery of N-carboxymethyl-d-diphenylalanyl-l-prolyl[(5-amidino-2-thienyl)methyl]amide. J Med Chem. 2003 Aug 14;46(17):3612-22. To Reference



 

Welcome to sign our Guestbook.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhu.


Dr. Chen Yuzong
Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore


All rights reserved.

   
 
 
Computer-aided Drug Design
about BIDD |  databases |  software |  teaching |  research |  links

 

Department of Computational Science | National University of Singapore | Blk S17, 3 Science Drive 2, Singapore 117543