General Information of the Compound
| Compound ID |
CP0423356
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| Compound Name |
Aib-Val-Aib-Glu-lle-Gln-Leu-Nle-His-Gln-Arg-Ala-Lys-Tyr-Fly
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| Structure |
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| Formula |
C102H149N25O24
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| Molecular Weight |
2109.465
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)c1ccccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(N)=O
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| InChI |
InChI=1S/C102H149N25O24/c1-13-15-25-67(118-93(144)73(46-53(3)4)121-91(142)71(38-41-79(105)132)120-96(147)83(55(7)14-2)125-92(143)72(39-42-80(133)134)124-99(150)102(11,12)127-97(148)82(54(5)6)126-98(149)101(9,10)109)88(139)123-75(48-58-51-110-52-113-58)95(146)119-70(37-40-78(104)131)90(141)117-69(28-22-45-112-100(107)108)87(138)114-56(8)85(136)116-68(27-18-20-43-103)89(140)122-74(47-57-29-31-59(128)32-30-57)94(145)115-66(84(106)135)26-19-21-44-111-86(137)63-24-17-16-23-62(63)81-64-35-33-60(129)49-76(64)151-77-50-61(130)34-36-65(77)81/h16-17,23-24,29-36,49-56,66-75,82-83,128-129H,13-15,18-22,25-28,37-48,103,109H2,1-12H3,(H2,104,131)(H2,105,132)(H2,106,135)(H,110,113)(H,111,137)(H,114,138)(H,115,145)(H,116,136)(H,117,141)(H,118,144)(H,119,146)(H,120,147)(H,121,142)(H,122,140)(H,123,139)(H,124,150)(H,125,143)(H,126,149)(H,127,148)(H,133,134)(H4,107,108,112)/t55-,56-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-/m0/s1
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| InChIKey |
SNIKCWZBFIUTKN-ZCLCOPHFSA-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
Protein ID: PT02986, Parathyroid hormone/parathyroid hormone-related peptide receptor