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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H30ClN5O12S3
Molecular Weight 748.2057
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .GAMMA.-GLUTAMYL-S-(2-(2-(3-(((4-CHLORO-3-METHYL-5-ISOXAZOLYL)AMINO)SULFONYL)-2-THIENYL)-2-OXOETHYL)-5,6-DIHYDROXY-3-METHYLPHENYL)-L-CYSTEINYL-GLYCINE, L-

SMILES

Cc1cc(c(c(c1CC(=O)c2c(ccs2)S(=O)(=O)Nc3c(c(C)no3)Cl)SC[C@@]([H])(C(=NCC(=O)O)O)N=C(CC[C@@]([H])(C(=O)O)N)O)O)O

InChI

InChIKey=SVBBZUSELHPUJQ-GJZGRUSLSA-N
InChI=1S/C27H30ClN5O12S3/c1-11-7-16(34)22(39)23(47-10-15(25(40)30-9-20(37)38)31-19(36)4-3-14(29)27(41)42)13(11)8-17(35)24-18(5-6-46-24)48(43,44)33-26-21(28)12(2)32-45-26/h5-7,14-15,33-34,39H,3-4,8-10,29H2,1-2H3,(H,30,40)(H,31,36)(H,37,38)(H,41,42)/t14-,15-/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H30ClN5O12S3
Molecular Weight 748.2057
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 03:01:01 UTC 2021
Edited
by admin
on Sat Jun 26 03:01:01 UTC 2021
Record UNII
9Y2LY1JIQK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.GAMMA.-GLUTAMYL-S-(2-(2-(3-(((4-CHLORO-3-METHYL-5-ISOXAZOLYL)AMINO)SULFONYL)-2-THIENYL)-2-OXOETHYL)-5,6-DIHYDROXY-3-METHYLPHENYL)-L-CYSTEINYL-GLYCINE, L-
Common Name English
GLYCINE, L-.GAMMA.-GLUTAMYL-S-(2-(2-(3-(((4-CHLORO-3-METHYL-5-ISOXAZOLYL)AMINO)SULFONYL)-2-THIENYL)-2-OXOETHYL)-5,6-DIHYDROXY-3-METHYLPHENYL)-L-CYSTEINYL-
Systematic Name English
SITAXENTAN METABOLITE M3
Common Name English
Code System Code Type Description
PUBCHEM
76968469
Created by admin on Sat Jun 26 03:01:01 UTC 2021 , Edited by admin on Sat Jun 26 03:01:01 UTC 2021
PRIMARY
CAS
1439124-09-0
Created by admin on Sat Jun 26 03:01:01 UTC 2021 , Edited by admin on Sat Jun 26 03:01:01 UTC 2021
PRIMARY
FDA UNII
9Y2LY1JIQK
Created by admin on Sat Jun 26 03:01:01 UTC 2021 , Edited by admin on Sat Jun 26 03:01:01 UTC 2021
PRIMARY
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