Therapeutic Targets Database
BIDD Pharmainformatics Databases
 
   
   

 

TTD Drug ID: DNC013612

Drug Information
NameCCNCSSKWCRDHSRCC
IndicationNot AvailableExperimental    
Structure

Click to save drug structure in 3D MOL format

Click to save drug structure in 2D MOL format
InChI1S/C70H106N28O22S6/c71-12-4-3-9-36-55(107)87-39(15-31-19-82-35-8-
2-1-7-33(31)35)58(110)97-48-27-123-121-24-34(72)54(106)95-47-26-1
25-126-29-50(68(120)94-46(53(74)105)25-122-124-28-49(98-60(112)41
(17-51(73)102)89-66(47)118)67(119)93-45(23-101)64(116)92-44(22-10
0)63(115)84-36)96-57(109)38(11-6-14-81-70(77)78)85-62(114)43(21-9
9)91-59(111)40(16-32-20-79-30-83-32)88-61(113)42(18-52(103)104)90
-56(108)37(86-65(48)117)10-5-13-80-69(75)76/h1-2,7-8,19-20,30,34,
36-50,82,99-101H,3-6,9-18,21-29,71-72H2,(H2,73,102)(H2,74,105)(H,
79,83)(H,84,115)(H,85,114)(H,86,117)(H,87,107)(H,88,113)(H,89,118
)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,120)(H,95,106)(H,9
6,109)(H,97,110)(H,98,112)(H,103,104)(H4,75,76,80)(H4,77,78,81)/t
34-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-/m
0/s1
InChIKeyPRXVBAUMWHTDJW-HEDOAMBMSA-N
Canonical SMILESC1C(C(=O)NC2CSSCC3C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC
(CSS1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCNC(=N)N)CO)CC4=
CN=CN4)CC(=O)O)CCCNC(=N)N)CC5=CNC6=CC=CC=C65)CCCCN)CO)CO)NC(=O)C(NC2=O)
CC(=O)N)C(=O)N)N    
Isomeric SMILESC1[C@@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)
N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N[C@H](C(=O)N[C@H]
(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCNC(=N)N)CO)CC4=CN=CN4)CC
(=O)O)CCCNC(=N)N)CC5=CNC6=CC=CC=C65)CCCCN)CO)CO)NC(=O)[C@H](NC2=O)CC(=O)
N)C(=O)N)N
TargetSodium channel protein type III alpha subunitInhibitor[1]
Sodium channel protein type IV alpha subunitInhibitor[1]
Ref 1J Biol Chem. 2007 Oct 19;282(42):30699-706. Epub 2007 Aug 27.Structure/function characterization of micro-conotoxin KIIIA, an analgesic, nearly irreversible blocker of mammalian neuronal sodium channels. 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