General Information of the Compound
| Compound ID |
CP0559937
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| Compound Name |
Atrial natriuretic peptide analogue
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| Structure |
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| Formula |
C73H113N27O19S3
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| Molecular Weight |
1769.078
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)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/C73H113N27O19S3/c1-5-37(2)57-70(119)97-51(33-101)67(116)99-53(69(118)95-48(27-40-17-19-42(102)20-18-40)64(113)91-44(58(75)107)14-9-22-83-71(76)77)35-122-121-34-52(98-60(109)43(74)21-25-120-4)68(117)96-49(28-41-30-82-36-88-41)65(114)94-47(26-39-12-7-6-8-13-39)61(110)87-31-54(103)86-32-55(104)90-45(15-10-23-84-72(78)79)62(111)89-38(3)59(108)93-50(29-56(105)106)66(115)92-46(63(112)100-57)16-11-24-85-73(80)81/h6-8,12-13,17-20,30,36-38,43-53,57,101-102H,5,9-11,14-16,21-29,31-35,74H2,1-4H3,(H2,75,107)(H,82,88)(H,86,103)(H,87,110)(H,89,111)(H,90,104)(H,91,113)(H,92,115)(H,93,108)(H,94,114)(H,95,118)(H,96,117)(H,97,119)(H,98,109)(H,99,116)(H,100,112)(H,105,106)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t37-,38+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52-,53+,57-/m0/s1
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| InChIKey |
ZDJBFUFWICQYTH-NSWFZEBLSA-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