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CZ3 : Summary
Code
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CZ3
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One-letter code
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X
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Molecule name
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1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole]
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Systematic names
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Formula
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C46 H60 N14 O6 S2
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Formal charge
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0
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Molecular weight
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969.189 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N3C(Cn2nnnc2Sc1ccccc1)CCC3)C(NC(=O)C(NC)C)C(OCC#CC#CCOC(C)C(NC(=O)C(NC)C)C(=O)N4CCCC4Cn6nnnc6Sc5ccccc5)C |
SMILES
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CACTVS |
3.341 |
CN[CH](C)C(=O)N[CH]([CH](C)OCC#CC#CCO[CH](C)[CH](NC(=O)[CH](C)NC)C(=O)N1CCC[CH]1Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[CH]4Cn5nnnc5Sc6ccccc6 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C(C(=O)N1CCCC1Cn2c(nnn2)Sc3ccccc3)NC(=O)C(C)NC)OCC#CC#CCOC(C)C(C(=O)N4CCCC4Cn5c(nnn5)Sc6ccccc6)NC(=O)C(C)NC |
Canonical SMILES
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CACTVS |
3.341 |
CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[C@H]4Cn5nnnc5Sc6ccccc6 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@H]([C@@H](C(=O)N1CCC[C@H]1Cn2c(nnn2)Sc3ccccc3)NC(=O)[C@H](C)NC)OCC#CC#CCO[C@H](C)[C@@H](C(=O)N4CCC[C@H]4Cn5c(nnn5)Sc6ccccc6)NC(=O)[C@H](C)NC |
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IUPAC InChI | InChI=1S/C46H60N14O6S2/c1-31(47-5)41(61)49-39(43(63)57-25-17-19-35(57)29-59-45(51-53-55-59)67-37-21-11-9-12-22-37)33(3)65-27-15-7-8-16-28-66-34(4)40(50-42(62)32(2)48-6)44(64)58-26-18-20-36(58)30-60-46(52-54-56-60)68-38-23-13-10-14-24-38/h9-14,21-24,31-36,39-40,47-48H,17-20,25-30H2,1-6H3,(H,49,61)(H,50,62)/t31-,32-,33+,34+,35-,36-,39-,40-/m0/s1 |
IUPAC InChI key | CDUYVSXKBIKUNH-RAUIGOKHSA-N |
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wwPDB Information |
Atom count
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128 (68 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2009-03-04
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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