General Information of the Compound
| Compound ID |
CP0494900
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| Compound Name |
Atrial natriuretic peptide analogue
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| Structure |
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| Formula |
C78H121N27O19S4
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| Molecular Weight |
1869.264
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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](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]2CCCN2C(=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/C78H121N27O19S4/c1-5-41(2)61-75(124)101-55(37-106)71(120)103-57(73(122)98-52(32-43-19-21-45(107)22-20-43)68(117)93-47(62(80)111)15-9-25-88-76(81)82)39-128-127-38-56(102-63(112)46(79)23-29-125-3)72(121)99-53(33-44-35-87-40-92-44)69(118)97-51(31-42-13-7-6-8-14-42)64(113)91-36-59(108)105-28-12-18-58(105)74(123)96-48(16-10-26-89-77(83)84)65(114)95-50(24-30-126-4)66(115)100-54(34-60(109)110)70(119)94-49(67(116)104-61)17-11-27-90-78(85)86/h6-8,13-14,19-22,35,40-41,46-58,61,106-107H,5,9-12,15-18,23-34,36-39,79H2,1-4H3,(H2,80,111)(H,87,92)(H,91,113)(H,93,117)(H,94,119)(H,95,114)(H,96,123)(H,97,118)(H,98,122)(H,99,121)(H,100,115)(H,101,124)(H,102,112)(H,103,120)(H,104,116)(H,109,110)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t41-,46-,47-,48-,49+,50+,51+,52-,53-,54-,55+,56-,57+,58+,61-/m0/s1
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| InChIKey |
AJZLAFOZVULHML-QZPPZGHVSA-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