General Information of the Compound
| Compound ID |
CP0916049
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| Compound Name |
Glu-Ala-Pro-Asp-Cys-Phe-Trp-Lys-Tyr-Cys-Val
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| Structure |
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| Formula |
C63H85N13O17S2
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| Molecular Weight |
1360.581
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
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| InChI |
InChI=1S/C63H85N13O17S2/c1-33(2)52(63(92)93)75-60(89)48(32-95)74-56(85)44(27-36-18-20-38(77)21-19-36)69-54(83)42(16-9-10-24-64)68-57(86)45(28-37-30-66-41-15-8-7-14-39(37)41)71-55(84)43(26-35-12-5-4-6-13-35)70-59(88)47(31-94)73-58(87)46(29-51(80)81)72-61(90)49-17-11-25-76(49)62(91)34(3)67-53(82)40(65)22-23-50(78)79/h4-8,12-15,18-21,30,33-34,40,42-49,52,66,77,94-95H,9-11,16-17,22-29,31-32,64-65H2,1-3H3,(H,67,82)(H,68,86)(H,69,83)(H,70,88)(H,71,84)(H,72,90)(H,73,87)(H,74,85)(H,75,89)(H,78,79)(H,80,81)(H,92,93)/t34-,40-,42-,43-,44-,45-,46-,47-,48-,49+,52-/m0/s1
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| InChIKey |
XHPQGYDXLCCKEK-VPMKUHHASA-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