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- ChemComp-Q4I: 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4I
NameName: 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl] ...Name: 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid

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Chemical information

Composition
Formula: C68H64N12O16S / Number of atoms: 161 / Formula weight: 1337.372 / Formal charge: 0
Others

4lp6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LP6
History
Create componentOct 11, 2013
Initial releaseOct 23, 2013
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(N)c1ccc(cc1)C(=O)NCc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cccc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O)O)cc(nc89)C(=O)O)ccc%10
CACTVS 3.385CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O)Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCCN)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(nc9%10)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)COc1cc(nc2c1cccc2NC(=O)NCCCCOc3cccc(c3)CNC(=O)c4ccc(cc4)S(=O)(=O)N)C(=O)Nc5cccc6c5nc(cc6O)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)Nc9cccc1c9nc(cc1OCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O)Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCCN)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(nc9%10)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)COc1cc(nc2c1cccc2NC(=O)NCCCCOc3cccc(c3)CNC(=O)c4ccc(cc4)S(=O)(=O)N)C(=O)Nc5cccc6c5nc(cc6O)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)Nc9cccc1c9nc(cc1OCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C68H64N12O16S/c1-37(2)35-95-56-32-52(75-62-44(56)16-9-20-49(62)80-68(90)71-26-3-4-27-93-40-12-5-11-38(29-40)34-72-63(84)39-21-23-41(24-22-39)97(70,91)92)66(87)77-46-17-6-13-42-54(81)30-50(73-59(42)46)64(85)78-47-18-7-14-43-55(94-28-10-25-69)31-51(74-60(43)47)65(86)79-48-19-8-15-45-57(96-36-58(82)83)33-53(67(88)89)76-61(45)48/h5-9,11-24,29-33,37H,3-4,10,25-28,34-36,69H2,1-2H3,(H,72,84)(H,73,81)(H,77,87)(H,78,85)(H,79,86)(H,82,83)(H,88,89)(H2,70,91,92)(H2,71,80,90)

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InChIKey

InChI 1.03QYOLDZJQZAEMKE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
OpenEye OEToolkits 1.7.68-[[4-(3-azanylpropoxy)-8-[[8-[[4-(2-methylpropoxy)-8-[4-[3-[[(4-sulfamoylphenyl)carbonylamino]methyl]phenoxy]butylcarbamoylamino]quinolin-2-yl]carbonylamino]-4-oxidanyl-quinolin-2-yl]carbonylamino]quinolin-2-yl]carbonylamino]-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4lp6:
Crystal Structure of Human Carbonic Anhydrase II in complex with a quinoline oligoamide foldamer

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