General Information of the Compound
| Compound ID |
CP0917021
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| Compound Name |
[Sar1,Tdf4,Tyr8]-AngII
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| Structure |
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| Formula |
C51H70F3N15O9
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| Molecular Weight |
1094.211
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C51H70F3N15O9/c1-6-29(4)41(46(75)63-36(24-33-25-58-27-60-33)47(76)69-21-11-15-38(69)44(73)64-37(48(77)78)23-30-12-8-7-9-13-30)66-43(72)35(22-31-16-18-32(19-17-31)50(67-68-50)51(52,53)54)62-45(74)40(28(2)3)65-42(71)34(61-39(70)26-57-5)14-10-20-59-49(55)56/h7-9,12-13,16-19,25,27-29,34-38,40-41,57H,6,10-11,14-15,20-24,26H2,1-5H3,(H,58,60)(H,61,70)(H,62,74)(H,63,75)(H,64,73)(H,65,71)(H,66,72)(H,77,78)(H4,55,56,59)/t29-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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| InChIKey |
XEVYJHBBMMEEGU-KOTWUFNXSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound