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Substance Name: Oxytocin, pen(1)-phe(2)-thr(4)-orn(8)-
RN: 136429-81-7
InChIKey: WQFIVHQRSCEQQW-IHHZODIZSA-N

Note

  • An oxytocin antagonist.

Molecular Formula

  • C43-H68-N12-O11-S2

Molecular Weight

  • 993.2152
 
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Names and Synonyms

Name of Substance

  • Oxytocin, pen(1)-phe(2)-thr(4)-orn(8)-

Synonyms

  • Oxytocin, penicillamine(1)-phenylalanyl(2)-threonyl(4)-ornithine(8)-
  • Pen(1)-phe(2)-thr(4)-orn(8)-oxytocin
  • PPTOO

Systematic Name

  • Oxytocin, 1-(3-mercapto-L-valine)-2-D-phenylalanine-4-L-threonine-8-L-ornithine-

Registry Numbers

CAS Registry Number

  • 136429-81-7

System Generated Number

  • 0136429817

Structure Descriptors

InChI

1S/C43H68N12O11S2/c1-6-22(2)32-39(63)54-33(23(3)56)40(64)50-27(19-30(45)57)36(60)52-28(42(66)55-17-11-15-29(55)38(62)49-25(14-10-16-44)35(59)48-20-31(46)58)21-67-68-43(4,5)34(47)41(65)51-26(37(61)53-32)18-24-12-8-7-9-13-24/h7-9,12-13,22-23,25-29,32-34,56H,6,10-11,14-21,44,47H2,1-5H3,(H2,45,57)(H2,46,58)(H,48,59)(H,49,62)(H,50,64)(H,51,65)(H,52,60)(H,53,61)(H,54,63)/t22-,23+,25-,26+,27-,28-,29-,32?,33-,34+/m0/s1

InChIKey

WQFIVHQRSCEQQW-IHHZODIZSA-N

Smiles

CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC([C@@H](C(=O)N[C@@H](C(=O)N1)Cc2ccccc2)N)(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O