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Substance Name: Isoleucinegramicidin A
RN: 5536-03-8
UNII: A14PCM6G2Q
InChIKey: YKMZGZLYVAUETK-LQJUTOEZSA-N

Molecular Formula

  • C100-H142-N20-O17

Molecular Weight

  • 1896.3448
 
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Names and Synonyms

Name of Substance

  • Isoleucinegramicidin A

Synonyms

  • 1-L-Isoleucinegramicidin A
  • Gramicidin A, 1-L-isoleucine-
  • Isoleucinegramicidin A
  • L-Tryptophanamide, N-formyl-L-isoleucylglycyl-L-alanyl-D-leucyl-L-alanyl-D-valyl-L-valyl-D-valyl-L-tryptophyl-D-leucyl-L-tryptophyl-D-leucyl-L-tryptophyl-D-leucyl-N-(2-hydroxyethyl)-
  • UNII-A14PCM6G2Q

Registry Numbers

CAS Registry Number

  • 5536-03-8

FDA UNII

  • A14PCM6G2Q

System Generated Number

  • 0005536038

Structure Descriptors

InChI

1S/C100H142N20O17/c1-19-59(16)86(107-51-122)97(134)106-50-82(123)108-60(17)87(124)110-74(38-52(2)3)90(127)109-61(18)88(125)118-84(57(12)13)99(136)120-85(58(14)15)100(137)119-83(56(10)11)98(135)117-81(45-65-49-105-73-35-27-23-31-69(65)73)96(133)113-77(41-55(8)9)93(130)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(6)7)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(4)5)91(128)114-78(89(126)101-36-37-121)42-62-46-102-70-32-24-20-28-66(62)70/h20-35,46-49,51-61,74-81,83-86,102-105,121H,19,36-45,50H2,1-18H3,(H,101,126)(H,106,134)(H,107,122)(H,108,123)(H,109,127)(H,110,124)(H,111,131)(H,112,132)(H,113,133)(H,114,128)(H,115,129)(H,116,130)(H,117,135)(H,118,125)(H,119,137)(H,120,136)/t59-,60-,61-,74+,75+,76+,77+,78-,79-,80-,81-,83+,84+,85-,86-/m0/s1

InChIKey

YKMZGZLYVAUETK-LQJUTOEZSA-N

Smiles

CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c6c5cccc6)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc7c[nH]c8c7cccc8)C(=O)NCCO)NC=O