General Information of the Compound
| Compound ID |
CP0883427
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| Compound Name |
[Ala9,13]hNPS
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| Structure |
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| Formula |
C93H155N31O27S
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| Molecular Weight |
2171.52
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](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)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
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| InChI |
InChI=1S/C93H155N31O27S/c1-48(2)72(123-70(131)43-106-78(137)65(42-69(99)130)120-82(141)60(30-21-38-105-93(102)103)116-86(145)63(118-77(136)55(97)45-125)40-53-22-10-8-11-23-53)89(148)107-44-71(132)124-73(52(6)128)90(149)110-51(5)75(134)112-62(33-39-152-7)85(144)114-58(28-16-19-36-96)81(140)113-56(26-14-17-34-94)79(138)109-50(4)76(135)121-66(46-126)88(147)119-64(41-54-24-12-9-13-25-54)87(146)117-61(31-32-68(98)129)84(143)115-59(29-20-37-104-92(100)101)80(139)108-49(3)74(133)111-57(27-15-18-35-95)83(142)122-67(47-127)91(150)151/h8-13,22-25,48-52,55-67,72-73,125-128H,14-21,26-47,94-97H2,1-7H3,(H2,98,129)(H2,99,130)(H,106,137)(H,107,148)(H,108,139)(H,109,138)(H,110,149)(H,111,133)(H,112,134)(H,113,140)(H,114,144)(H,115,143)(H,116,145)(H,117,146)(H,118,136)(H,119,147)(H,120,141)(H,121,135)(H,122,142)(H,123,131)(H,124,132)(H,150,151)(H4,100,101,104)(H4,102,103,105)/t49-,50-,51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-/m0/s1
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| InChIKey |
PJGJGTXURNBPOD-APMADJRRSA-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