730985-86-1 ((Dabcyl-ktsavlqsgfrkme-edans)

CAS号:
730985-86-1
英文名称:
Dabcyl-ktsavlqsgfrkme-edans
分子式:
C97H142F3N25O26S2
分子量:
2195.44251012802

Dabcyl-ktsavlqsgfrkme-edans(730985-86-1)名称与标识符

名称

英文别名:
DABCYL-Lys-HCoV-SARS Replicase Polyprotein 1ab (3235-3246)-Glu-EDANS;DABCYL-LYS-THR-SER-ALA-VAL-LEU-GLN-SER-GLY-PHE-ARG-LYS-MET-GLU-EDANS;CID 145707754;DABCYL-KTSAVLQSGFRKME-EDANS;DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS trifluoroacetate salt;

标识符

MDL:
MFCD08458566
InChIKey:
CEVTYCZVZYWVFB-OAKAWWGNSA-N
Inchi:
1S/C95H141N25O24S2.C2HF3O2/c1-53(2)48-71(113-93(140)79(54(3)4)116-81(128)55(5)105-92(139)74(52-122)115-94(141)80(56(6)123)117-89(136)66(25-14-16-43-97)107-82(129)58-29-31-59(32-30-58)118-119-60-33-35-61(36-34-60)120(7)8)90(137)111-69(37-39-76(98)124)87(134)114-73(51-121)84(131)104-50-77(125)106-72(49-57-20-11-10-12-21-57)91(138)109-67(27-19-44-103-95(99)100)86(133)108-65(24-13-15-42-96)85(132)112-70(41-47-145-9)88(135)110-68(38-40-78(126)127)83(130)102-46-45-101-64-26-17-23-63-62(64)22-18-28-75(63)146(142,143)144;3-2(4,5)1(6)7/h10-12,17-18,20-23,26,28-36,53-56,65-74,79-80,101,121-123H,13-16,19,24-25,27,37-52,96-97H2,1-9H3,(H2,98,124)(H,102,130)(H,104,131)(H,105,139)(H,106,125)(H,107,129)(H,108,133)(H,109,138)(H,110,135)(H,111,137)(H,112,132)(H,113,140)(H,114,134)(H,115,141)(H,116,128)(H,117,136)(H,126,127)(H4,99,100,103)(H,142,143,144);(H,6,7)/b119-118+;/t55-,56+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-;/m0./s1
SMILES:
S(C)CC[C@@H](C(N[C@H](C(NCCNC1=CC=CC2C(=CC=CC1=2)S(=O)(=O)O)=O)CCC(=O)O)=O)NC([C@H](CCCCN)NC([C@H](CCCNC(=N)N)NC([C@H](CC1C=CC=CC=1)NC(CNC([C@H](CO)NC([C@H](CCC(N)=O)NC([C@H](CC(C)C)NC([C@H](C(C)C)NC([C@H](C)NC([C@H](CO)NC([C@H]([C@@H](C)O)NC([C@H](CCCCN)NC(C1C=CC(=CC=1)/N=N/C1C=CC(=CC=1)N(C)C)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O.FC(C(=O)O)(F)F

Dabcyl-ktsavlqsgfrkme-edans(730985-86-1)物化性质

计算特性

  • 氢键供体数量 : 28
  • 氢键受体数量 : 37
  • 可旋转化学键数量 : 67
  • 重原子数量 : 153
  • 复杂度 : 4450
  • 拓扑分子极性表面积 : 857

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