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Substance Name: Bolton hunter-cholecystokinin nonapeptide
RN: 117829-67-1
InChIKey: XABUVDVSEMIDIN-QOHRKOJGSA-N

Molecular Formula

  • C55-H74-N14-O17-S2

Molecular Weight

  • 1267.4026
 
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Names and Synonyms

Name of Substance

  • Bolton hunter-cholecystokinin nonapeptide

Synonyms

  • 3-(4-Hydroxy-(125I)iodophenyl)proprionyl-(34-thr-37-nle)cck(31-39)
  • BH-Cck-9
  • Caerulein, 1-de(5-oxo-proline)-2-arginine-5-valine- (9CI)

Systematic Name

  • Caerulein, 1-de(5-oxo-L-proline)-2-L-arginine-5-L-valine-

Registry Numbers

CAS Registry Number

  • 117829-67-1

System Generated Number

  • 0117829671

Structure Descriptors

InChI

1S/C55H74N14O17S2/c1-29(2)46(69-53(81)39(23-31-15-17-33(18-16-31)86-88(83,84)85)67-52(80)41(25-44(71)72)66-48(76)35(56)13-9-20-60-55(58)59)54(82)62-28-43(70)63-40(24-32-27-61-36-14-8-7-12-34(32)36)50(78)64-37(19-21-87-3)49(77)68-42(26-45(73)74)51(79)65-38(47(57)75)22-30-10-5-4-6-11-30/h4-8,10-12,14-18,27,29,35,37-42,46,61H,9,13,19-26,28,56H2,1-3H3,(H2,57,75)(H,62,82)(H,63,70)(H,64,78)(H,65,79)(H,66,76)(H,67,80)(H,68,77)(H,69,81)(H,71,72)(H,73,74)(H4,58,59,60)(H,83,84,85)/t35-,37-,38-,39-,40-,41-,42-,46-/m0/s1

InChIKey

XABUVDVSEMIDIN-QOHRKOJGSA-N

Smiles

CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N)NC(=O)[C@H](Cc4ccc(cc4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)N