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3NV : Summary
Code
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3NV
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One-letter code
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X
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Molecule name
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4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine
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Synonyms
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4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
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Systematic names
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Formula
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C19 H23 Cl N8
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Formal charge
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0
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Molecular weight
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398.893 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc4c(c1nc(ncc1)Nc3ncc(N2CCNCC2)cc3)c(nn4)C(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2)Nc3ccc(cn3)N4CCNCC4 |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2)Nc3ccc(cn3)N4CCNCC4 |
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IUPAC InChI | InChI=1S/C19H23ClN8/c1-12(2)17-16(18(20)27-26-17)14-5-6-22-19(24-14)25-15-4-3-13(11-23-15)28-9-7-21-8-10-28/h3-6,11-12,21H,7-10H2,1-2H3,(H,26,27)(H,22,23,24,25) |
IUPAC InChI key | ZGJLAVYYTJNBMN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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51 (28 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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2010-07-09
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Last modified at
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2020-06-17
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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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