General Information of the Compound
| Compound ID |
CP0454621
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| Compound Name |
(3S,6S,12S,17Z,20R,23S)-12-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-butyl-15-(2-nitrophenyl)sulfonyl-2,5,11,22-tetraoxo-1,4,10,15,21-pentazatricyclo[21.3.0.06,10]hexacos-17-ene-20-carboxylic acid
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| Structure |
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| Formula |
C75H116N24O20S
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| Molecular Weight |
1705.968
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCN(C\C=C/C[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)S(=O)(=O)c1ccccc1[N+]([O-])=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1
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| InChI |
InChI=1S/C75H116N24O20S/c1-4-5-17-48-70(111)97-35-16-25-58(97)69(110)91-51(73(114)115)19-9-11-33-95(120(118,119)59-26-7-6-22-55(59)99(116)117)37-29-50(72(113)98-36-15-24-57(98)68(109)90-48)89-61(102)45(18-8-10-30-76)86-65(106)53(39-44-40-81-42-84-44)93-66(107)54(41-100)94-64(105)52(38-43(2)3)92-62(103)46(20-12-31-82-74(77)78)87-67(108)56-23-14-34-96(56)71(112)49(21-13-32-83-75(79)80)88-63(104)47-27-28-60(101)85-47/h6-7,9,11,22,26,40,42-43,45-54,56-58,100H,4-5,8,10,12-21,23-25,27-39,41,76H2,1-3H3,(H,81,84)(H,85,101)(H,86,106)(H,87,108)(H,88,104)(H,89,102)(H,90,109)(H,91,110)(H,92,103)(H,93,107)(H,94,105)(H,114,115)(H4,77,78,82)(H4,79,80,83)/b11-9-/t45-,46-,47-,48-,49-,50-,51+,52-,53-,54-,56-,57-,58-/m0/s1
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| InChIKey |
BMHLIYLAFZGSSP-LTHYPCQCSA-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