General Information of the Compound
| Compound ID |
CP0519397
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| Compound Name |
Atrial natriuretic peptide analogue
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| Structure |
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| Formula |
C76H119N27O17S4
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| Molecular Weight |
1811.228
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@@H](N)CCSC
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| InChI |
InChI=1S/C76H119N27O17S4/c1-5-41(2)60-72(119)99-54(37-104)68(115)101-56(70(117)97-52(32-43-19-21-45(105)22-20-43)66(113)93-47(61(78)108)15-9-25-86-74(79)80)39-124-123-38-55(100-62(109)46(77)23-29-121-3)69(116)98-53(33-44-34-85-40-91-44)67(114)96-51(31-42-13-7-6-8-14-42)63(110)90-35-58(106)89-36-59(107)92-48(16-10-26-87-75(81)82)64(111)95-50(24-30-122-4)73(120)103-28-12-18-57(103)71(118)94-49(65(112)102-60)17-11-27-88-76(83)84/h6-8,13-14,19-22,34,40-41,46-57,60,104-105H,5,9-12,15-18,23-33,35-39,77H2,1-4H3,(H2,78,108)(H,85,91)(H,89,106)(H,90,110)(H,92,107)(H,93,113)(H,94,118)(H,95,111)(H,96,114)(H,97,117)(H,98,116)(H,99,119)(H,100,109)(H,101,115)(H,102,112)(H4,79,80,86)(H4,81,82,87)(H4,83,84,88)/t41-,46-,47-,48-,49+,50+,51+,52-,53-,54+,55-,56+,57-,60-/m0/s1
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| InChIKey |
SFLCUTQJMOWIPJ-GWMSTJMWSA-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