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LQQ : Summary
Code
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LQQ
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One-letter code
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X
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Molecule name
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6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
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Synonyms
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Palbociclib
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Systematic names
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Formula
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C24 H29 N7 O2
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Formal charge
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0
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Molecular weight
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447.533 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2N(c1nc(ncc1C(=C2C(=O)C)C)Nc3ncc(cc3)N4CCNCC4)C5CCCC5 |
SMILES
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CACTVS |
3.341 |
CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C |
Canonical SMILES
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CACTVS |
3.341 |
CC(=O)C1=C(C)c2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N(C5CCCC5)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C |
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IUPAC InChI | InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) |
IUPAC InChI key | AHJRHEGDXFFMBM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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62 (33 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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2005-11-28
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Last modified at
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2021-03-01
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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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