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Substance Name: Oxytocin, 1-desaminopenicillamyl-phe(2)-
RN: 72915-15-2
InChIKey: SJNHVFYSJNBCKE-UHFFFAOYSA-N

Note

  • An oxytocin antagonist.

Molecular Weight

  • 1004.24
 
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Names and Synonyms

Name of Substance

  • Oxytocin, 1-desaminopenicillamyl-phe(2)-

Synonyms

  • 1-Deaminopenicillamine-2-phe-oxytocin
  • OXAPP
  • Oxytocin, 1-desaminopenicillamyl-phenylalanyl(2)-

Systematic Name

  • Oxytocin, 1-(3-mercapto-3-methylbutanoic acid)-2-L-phenylalanine-

Registry Numbers

CAS Registry Number

  • 72915-15-2

System Generated Number

  • 0072915152

Structure Descriptors

InChI

1S/C45H69N11O11S2/c1-7-25(4)37-43(66)51-27(15-16-33(46)57)39(62)52-30(20-34(47)58)40(63)54-31(23-68-69-45(5,6)21-36(60)50-29(41(64)55-37)19-26-12-9-8-10-13-26)44(67)56-17-11-14-32(56)42(65)53-28(18-24(2)3)38(61)49-22-35(48)59/h8-10,12-13,24-25,27-32,37H,7,11,14-23H2,1-6H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)

InChIKey

SJNHVFYSJNBCKE-UHFFFAOYSA-N

Smiles

N1([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CCC1)C([C@@H]1NC([C@@H](NC([C@@H](CCC(N)=O)NC([C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(CC(SSC1)(C)C)=O)[C@@H](CC)C)=O)=O)CC(N)=O)=O)=O