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Substance Name: N(alpha)-Acetylhirudin(45-65)
RN: 107569-56-2
InChIKey: IGMYVGSENIXINK-ICDCLNBISA-N

Molecular Formula

  • C110-H159-N27-O41

Molecular Weight

  • 2515.6141
 
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Names and Synonyms

Name of Substance

  • N(alpha)-Acetylhirudin(45-65)

Synonyms

  • Mdl 27589
  • N(alpha)-Acetylhirudin (45-65), unsulfated

Systematic Name

  • L-Glutamine, N-acetyl-L-threonyl-L-prolyl-L-lysyl-L-prolyl-L-glutaminyl-L-seryl-L-histidyl-L-asparaginyl-L-alpha-aspartylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-L-leucyl-

Registry Numbers

CAS Registry Number

  • 107569-56-2

System Generated Number

  • 0107569562

Structure Descriptors

InChI

1S/C110H159N27O41/c1-7-54(4)89(106(172)137-41-15-21-78(137)110(176)178-108(174)68(28-33-80(115)143)127-98(164)69(42-53(2)3)128-99(165)70(44-58-22-24-60(141)25-23-58)129-95(161)65(30-36-85(150)151)122-91(157)61(112)26-34-83(146)147)134-97(163)66(124-94(160)64(29-35-84(148)149)123-92(158)62(113)43-57-16-9-8-10-17-57)31-37-88(156)177-109(175)74(48-87(154)155)121-82(145)50-118-93(159)73(47-86(152)153)132-101(167)72(46-81(116)144)131-100(166)71(45-59-49-117-52-119-59)130-102(168)75(51-138)133-96(162)63(27-32-79(114)142)125-103(169)76-19-13-39-135(76)105(171)67(18-11-12-38-111)126-104(170)77-20-14-40-136(77)107(173)90(55(5)139)120-56(6)140/h8-10,16-17,22-25,49,52-55,59,61-78,89-90,138-139,141H,7,11-15,18-21,26-48,50-51,111-113H2,1-6H3,(H2,114,142)(H2,115,143)(H2,116,144)(H,118,159)(H,120,140)(H,121,145)(H,122,157)(H,123,158)(H,124,160)(H,125,169)(H,126,170)(H,127,164)(H,128,165)(H,129,161)(H,130,168)(H,131,166)(H,132,167)(H,133,162)(H,134,163)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/t54-,55+,59?,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,89-,90-/m0/s1

InChIKey

IGMYVGSENIXINK-ICDCLNBISA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)NC(=O)[C@H](CCC(=O)OC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3C=NC=N3)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC(=O)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc6ccccc6)N