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61Q : Summary
Code 
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61Q
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One-letter code
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X
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Molecule name
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4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-({[4-(3-aminopropoxy)-8-nitroquinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinoline-2-carboxylic acid
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Systematic names
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Formula
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C52 H52 N12 O11
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Formal charge
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0
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Molecular weight
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1021.043 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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ACDLabs |
12.01 |
NCCCOc1cc(C(O)=O)nc2c1cccc2NC(=O)c3cc(OCCCN)c4c(n3)c(ccc4)NC(=O)c5nc6c(cccc6c(c5)OCCCN)NC(=O)c7cc(c8c(n7)c([N+]([O-])=O)ccc8)OCCCN |
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SMILES
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CACTVS |
3.385 |
NCCCOc1cc(nc2c(NC(=O)c3cc(OCCCN)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)c7cc(OCCCN)c8cccc(c8n7)[N+]([O-])=O)c6n5)c4n3)cccc12)C(O)=O |
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SMILES
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OpenEye OEToolkits |
2.0.4 |
c1cc2c(cc(nc2c(c1)NC(=O)c3cc(c4cccc(c4n3)NC(=O)c5cc(c6cccc(c6n5)[N+](=O)[O-])OCCCN)OCCCN)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)O)OCCCN |
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Canonical SMILES
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CACTVS |
3.385 |
NCCCOc1cc(nc2c(NC(=O)c3cc(OCCCN)c4cccc(NC(=O)c5cc(OCCCN)c6cccc(NC(=O)c7cc(OCCCN)c8cccc(c8n7)[N+]([O-])=O)c6n5)c4n3)cccc12)C(O)=O |
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Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
c1cc2c(cc(nc2c(c1)NC(=O)c3cc(c4cccc(c4n3)NC(=O)c5cc(c6cccc(c6n5)[N+](=O)[O-])OCCCN)OCCCN)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)O)OCCCN |
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IUPAC InChI | InChI=1S/C52H52N12O11/c53-17-5-21-72-41-25-36(57-46-30(41)10-2-14-34(46)62-51(67)38-27-43(74-23-7-19-55)32-12-4-16-40(64(70)71)48(32)59-38)49(65)61-33-13-1-9-29-42(73-22-6-18-54)26-37(58-45(29)33)50(66)63-35-15-3-11-31-44(75-24-8-20-56)28-39(52(68)69)60-47(31)35/h1-4,9-16,25-28H,5-8,17-24,53-56H2,(H,61,65)(H,62,67)(H,63,66)(H,68,69) |
IUPAC InChI key | PDPDTUNURBJNEI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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127 (75 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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2016-01-13
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Last modified at
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2016-10-28
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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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Protein Data Bank 
