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J7V : Summary
Code
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J7V
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One-letter code
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X
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Molecule name
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3'-(7-diethylaminocoumarin-3-carbonylamino)-3'-deoxy-ADP
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Systematic names
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Formula
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C24 H29 N7 O12 P2
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Formal charge
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0
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Molecular weight
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669.474 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1Oc5cc(N(CC)CC)ccc5C=C1C(=O)NC4C(OC(n3cnc2c(ncnc23)N)C4O)COP([O-])(=O)OP([O-])([O-])=O |
SMILES
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CACTVS |
3.352 |
CCN(CC)c1ccc2C=C(C(=O)N[CH]3[CH](O)[CH](O[CH]3CO[P](O)(=O)O[P](O)(O)=O)n4cnc5c(N)ncnc45)C(=O)Oc2c1 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC3C(OC(C3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.352 |
CCN(CC)c1ccc2C=C(C(=O)N[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO[P](O)(=O)O[P](O)(O)=O)n4cnc5c(N)ncnc45)C(=O)Oc2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)N[C@@H]3[C@H](O[C@H]([C@@H]3O)n4cnc5c4ncnc5N)CO[P@@](=O)(O)OP(=O)(O)O |
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IUPAC InChI | InChI=1S/C24H29N7O12P2/c1-3-30(4-2)13-6-5-12-7-14(24(34)42-15(12)8-13)22(33)29-17-16(9-40-45(38,39)43-44(35,36)37)41-23(19(17)32)31-11-28-18-20(25)26-10-27-21(18)31/h5-8,10-11,16-17,19,23,32H,3-4,9H2,1-2H3,(H,29,33)(H,38,39)(H2,25,26,27)(H2,35,36,37)/t16-,17-,19-,23-/m1/s1 |
IUPAC InChI key | XAOIOCVKONGQFV-ZLFGVDQTSA-N |
Has sub-components |
ADP
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CNW
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wwPDB Information |
Atom count
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74 (45 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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2011-02-18
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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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