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Substance Name: CTCE 9908
RN: 1030384-98-5
UNII: NF0BX95A31
InChIKey: VUYRSKROGTWHDC-HZGLMRDYSA-N

Note

  • Antineoplastic; a small peptide CXCR4 antagonist.

Molecular Formula

  • C86-H147-N27-O23

Molecular Weight

  • 1927.2733
 
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Names and Synonyms

Results Name

  • CTCE 9908

Name of Substance

  • CTCE-9908

Synonyms

  • CTCE 9908
  • UNII-NF0BX95A31

Systematic Name

  • L-Lysinamide, N2,N6-bis(L-lysylglycyl-L-valyl-L-seryl-L-leucyl-L-seryl-L-tyrosyl-L-arginyl)-

Registry Numbers

CAS Registry Number

  • 1030384-98-5

FDA UNII

  • NF0BX95A31

System Generated Number

  • 1030384985

Structure Descriptors

InChI

1S/C86H147N27O23/c1-45(2)35-58(104-81(133)64(43-116)110-83(135)68(47(5)6)112-66(120)39-99-71(123)53(89)17-9-12-30-87)75(127)108-62(41-114)79(131)106-60(37-49-22-26-51(118)27-23-49)77(129)102-56(20-15-33-97-85(92)93)73(125)96-32-14-11-19-55(70(91)122)101-74(126)57(21-16-34-98-86(94)95)103-78(130)61(38-50-24-28-52(119)29-25-50)107-80(132)63(42-115)109-76(128)59(36-46(3)4)105-82(134)65(44-117)111-84(136)69(48(7)8)113-67(121)40-100-72(124)54(90)18-10-13-31-88/h22-29,45-48,53-65,68-69,114-119H,9-21,30-44,87-90H2,1-8H3,(H2,91,122)(H,96,125)(H,99,123)(H,100,124)(H,101,126)(H,102,129)(H,103,130)(H,104,133)(H,105,134)(H,106,131)(H,107,132)(H,108,127)(H,109,128)(H,110,135)(H,111,136)(H,112,120)(H,113,121)(H4,92,93,97)(H4,94,95,98)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1

InChIKey

VUYRSKROGTWHDC-HZGLMRDYSA-N

Smiles

CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N