U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C17H27N3O6S
Molecular Weight 401.478
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ICI-213689

SMILES

[H][C@]([C@@H](C)O)(C(O)=O)[C@]1([H])N=C([C@@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O

InChI

InChIKey=CDYPSIIDXKMBLV-CFINEGTKSA-N
InChI=1S/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-,12-,14+/m1/s1

HIDE SMILES / InChI

Molecular Formula C17H27N3O6S
Molecular Weight 401.478
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 09:08:18 UTC 2023
Edited
by admin
on Sat Dec 16 09:08:18 UTC 2023
Record UNII
9H9WBH911Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ICI-213689
Common Name English
ICI 213689
Code English
ZM-213689
Code English
UK-1A
Code English
H-4295
Code English
2H-PYRROLE-2-ACETIC ACID, 5-CARBOXY-4-(((3S,5S)-5-((DIMETHYLAMINO)CARBONYL)-3-PYRROLIDINYL)THIO)-3,4-DIHYDRO-.ALPHA.-((1R)-HYDROXYETHYL)-3-METHYL-, (.ALPHA.S,2S,3R,4S)-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID30924745
Created by admin on Sat Dec 16 09:08:18 UTC 2023 , Edited by admin on Sat Dec 16 09:08:18 UTC 2023
PRIMARY
FDA UNII
9H9WBH911Y
Created by admin on Sat Dec 16 09:08:18 UTC 2023 , Edited by admin on Sat Dec 16 09:08:18 UTC 2023
PRIMARY
CAS
124190-28-9
Created by admin on Sat Dec 16 09:08:18 UTC 2023 , Edited by admin on Sat Dec 16 09:08:18 UTC 2023
PRIMARY
PUBCHEM
10340993
Created by admin on Sat Dec 16 09:08:18 UTC 2023 , Edited by admin on Sat Dec 16 09:08:18 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
PARENT -> METABOLITE INACTIVE