General Information of the Compound
| Compound ID |
CP0886326
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| Compound Name |
Glu-Thr-Pro-Asp-Cys-Phe-Trp-Lys-Tyr-Cys-Ala
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| Structure |
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| Formula |
C62H83N13O18S2
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| Molecular Weight |
1362.553
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| Canonical SMILES |
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](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
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| InChI |
InChI=1S/C62H83N13O18S2/c1-32(62(92)93)66-58(88)46(30-94)72-55(85)43(26-35-17-19-37(77)20-18-35)68-53(83)41(15-8-9-23-63)67-56(86)44(27-36-29-65-40-14-7-6-13-38(36)40)70-54(84)42(25-34-11-4-3-5-12-34)69-59(89)47(31-95)73-57(87)45(28-50(80)81)71-60(90)48-16-10-24-75(48)61(91)51(33(2)76)74-52(82)39(64)21-22-49(78)79/h3-7,11-14,17-20,29,32-33,39,41-48,51,65,76-77,94-95H,8-10,15-16,21-28,30-31,63-64H2,1-2H3,(H,66,88)(H,67,86)(H,68,83)(H,69,89)(H,70,84)(H,71,90)(H,72,85)(H,73,87)(H,74,82)(H,78,79)(H,80,81)(H,92,93)/t32-,33+,39-,41-,42-,43-,44-,45-,46-,47-,48+,51-/m0/s1
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| InChIKey |
VDNKACNOVSTGDD-LXHSIDMVSA-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