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

Details

Stereochemistry ABSOLUTE
Molecular Formula C55H71N13O12S2
Molecular Weight 1170.362
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of HYDRAZINONICOTINYL-TYR3-OCTREOTIDE

SMILES

C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CN=C(NN)C=C3)C(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)N[C@H](CC5=CNC6=C5C=CC=C6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1

InChI

InChIKey=WJBPMDZACHSXSD-HLAGHTPDSA-N
InChI=1S/C55H71N13O12S2/c1-30(70)43(27-69)64-54(79)45-29-82-81-28-44(65-51(76)40(22-32-10-4-3-5-11-32)61-48(73)34-17-20-46(68-57)59-25-34)53(78)62-41(23-33-15-18-36(72)19-16-33)50(75)63-42(24-35-26-58-38-13-7-6-12-37(35)38)52(77)60-39(14-8-9-21-56)49(74)67-47(31(2)71)55(80)66-45/h3-7,10-13,15-20,25-26,30-31,39-45,47,58,69-72H,8-9,14,21-24,27-29,56-57H2,1-2H3,(H,59,68)(H,60,77)(H,61,73)(H,62,78)(H,63,75)(H,64,79)(H,65,76)(H,66,80)(H,67,74)/t30-,31-,39+,40-,41+,42-,43-,44+,45+,47+/m1/s1

HIDE SMILES / InChI

Molecular Formula C55H71N13O12S2
Molecular Weight 1170.362
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 2
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:55:51 GMT 2023
Edited
by admin
on Sat Dec 16 14:55:51 GMT 2023
Record UNII
XBO8UII5SV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
HYDRAZINONICOTINYL-TYR3-OCTREOTIDE
Common Name English
N-((6-HYDRAZINYL-3-PYRIDINYL)CARBONYL)-D-PHENYLALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-THREONYL-N-((1R,2R)-2-HYDROXY-1-(HYDROXYMETHYL)PROPYL)-L-CYSTEINAMIDE CYCLIC (2->7)-DISULFIDE
Systematic Name English
HYNIC-TOC
Common Name English
Code System Code Type Description
PUBCHEM
137331866
Created by admin on Sat Dec 16 14:55:51 GMT 2023 , Edited by admin on Sat Dec 16 14:55:51 GMT 2023
PRIMARY
FDA UNII
XBO8UII5SV
Created by admin on Sat Dec 16 14:55:51 GMT 2023 , Edited by admin on Sat Dec 16 14:55:51 GMT 2023
PRIMARY
CAS
913556-62-4
Created by admin on Sat Dec 16 14:55:51 GMT 2023 , Edited by admin on Sat Dec 16 14:55:51 GMT 2023
PRIMARY