General Information of the Compound
| Compound ID |
CP0512164
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| Compound Name |
Atrial natriuretic peptide analogue
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| Structure |
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| Formula |
C73H114N26O18S4
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| Molecular Weight |
1772.147
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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)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/C73H114N26O18S4/c1-5-38(2)57-70(117)96-52(34-100)67(114)98-54(69(116)93-49(29-40-17-19-42(101)20-18-40)64(111)89-44(58(75)105)14-9-23-83-71(76)77)36-121-120-35-53(97-59(106)43(74)21-26-118-3)68(115)94-50(30-41-32-82-37-87-41)65(112)92-48(28-39-12-7-6-8-13-39)60(107)86-33-55(102)88-45(15-10-24-84-72(78)79)61(108)91-47(22-27-119-4)62(109)95-51(31-56(103)104)66(113)90-46(63(110)99-57)16-11-25-85-73(80)81/h6-8,12-13,17-20,32,37-38,43-54,57,100-101H,5,9-11,14-16,21-31,33-36,74H2,1-4H3,(H2,75,105)(H,82,87)(H,86,107)(H,88,102)(H,89,111)(H,90,113)(H,91,108)(H,92,112)(H,93,116)(H,94,115)(H,95,109)(H,96,117)(H,97,106)(H,98,114)(H,99,110)(H,103,104)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t38-,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53-,54+,57-/m0/s1
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| InChIKey |
DHGFBWWCNOAUHG-HQEJJGHVSA-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