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- ChemComp-CZ3: 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alany... -

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Basic information

EntryDatabase: PDB chemical components / ID: CZ3
NameName: 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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Chemical information

Composition
Formula: C46H60N14O6S2 / Number of atoms: 128 / Formula weight: 969.189 / Formal charge: 0
Others

3g76

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G76
History
Create componentMar 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=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
CACTVS 3.341CN[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
OpenEye OEToolkits 1.5.0CC(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

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SMILES CANONICAL

CACTVS 3.341CN[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
OpenEye OEToolkits 1.5.0C[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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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03CDUYVSXKBIKUNH-RAUIGOKHSA-N

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SYSTEMATIC NAME

ACDLabs 10.041,1'-{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]
OpenEye OEToolkits 1.5.0(2S)-2-methylamino-N-[(2S,3R)-3-[6-[(2R,3S)-3-[[(2S)-2-methylaminopropanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylsulfanyl-1,2,3,4-tetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylsulfanyl-1,2,3,4-tetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

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PDB entries

Showing all 1 items

PDB-3g76:
Crystal structure of XIAP-BIR3 in complex with a bivalent compound

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