General Information of the Compound
| Compound ID |
CP0921529
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| Compound Name |
[Aib9]hNPS
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| Structure |
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| Formula |
C95H159N31O28S
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| Molecular Weight |
2215.573
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| Canonical SMILES |
CSCC[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
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| InChI |
InChI=1S/C95H159N31O28S/c1-49(2)72(123-70(134)44-108-77(138)65(43-69(101)133)119-80(141)60(31-22-39-107-94(104)105)115-85(146)63(117-76(137)55(99)46-127)41-53-23-11-9-12-24-53)88(149)109-45-71(135)124-74(52(5)131)90(151)126-95(6,7)92(154)122-62(34-40-155-8)83(144)112-57(28-16-19-36-97)79(140)113-58(29-17-20-37-98)84(145)125-73(51(4)130)89(150)120-66(47-128)87(148)118-64(42-54-25-13-10-14-26-54)86(147)116-61(32-33-68(100)132)82(143)114-59(30-21-38-106-93(102)103)78(139)110-50(3)75(136)111-56(27-15-18-35-96)81(142)121-67(48-129)91(152)153/h9-14,23-26,49-52,55-67,72-74,127-131H,15-22,27-48,96-99H2,1-8H3,(H2,100,132)(H2,101,133)(H,108,138)(H,109,149)(H,110,139)(H,111,136)(H,112,144)(H,113,140)(H,114,143)(H,115,146)(H,116,147)(H,117,137)(H,118,148)(H,119,141)(H,120,150)(H,121,142)(H,122,154)(H,123,134)(H,124,135)(H,125,145)(H,126,151)(H,152,153)(H4,102,103,106)(H4,104,105,107)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1
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| InChIKey |
WFHJDCYENZRKNH-OHOMDISFSA-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