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YB4 : Summary
Code
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YB4
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One-letter code
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X
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Molecule name
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~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
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Systematic names
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Formula
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C35 H42 N8 O2
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Formal charge
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0
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Molecular weight
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606.76 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCC(=O)Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC)cccc5CC)c3n2)N6CCN(C)CC6 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCc1cccc(c1NC(=O)c2ccn-3c2CCc4c3nc(nc4)Nc5ccc(cc5NC(=O)CC)N6CCN(CC6)C)CC |
Canonical SMILES
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CACTVS |
3.385 |
CCC(=O)Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC)cccc5CC)c3n2)N6CCN(C)CC6 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCc1cccc(c1NC(=O)c2ccn-3c2CCc4c3nc(nc4)Nc5ccc(cc5NC(=O)CC)N6CCN(CC6)C)CC |
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IUPAC InChI | InChI=1S/C35H42N8O2/c1-5-23-9-8-10-24(6-2)32(23)39-34(45)27-15-16-43-30(27)14-11-25-22-36-35(40-33(25)43)38-28-13-12-26(21-29(28)37-31(44)7-3)42-19-17-41(4)18-20-42/h8-10,12-13,15-16,21-22H,5-7,11,14,17-20H2,1-4H3,(H,37,44)(H,39,45)(H,36,38,40) |
IUPAC InChI key | OFKCTLDDZSLLFR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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87 (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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2021-02-15
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Last modified at
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2024-09-27
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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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