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H91 : Summary
Code
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H91
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One-letter code
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X
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Molecule name
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9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
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Systematic names
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Formula
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C26 H28 Cl2 N4 O2
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Formal charge
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0
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Molecular weight
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499.432 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N(C)(CC5CCC(N1c3c(CNC1=O)cnc2ccc(cc23)c4cc(c(c(c4)Cl)O)Cl)CC5)C |
SMILES
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CACTVS |
3.385 |
CN(C)C[CH]1CC[CH](CC1)N2C(=O)NCc3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN(C)CC1CCC(CC1)N2c3c4cc(ccc4ncc3CNC2=O)c5cc(c(c(c5)Cl)O)Cl |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)NCc3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN(C)CC1CCC(CC1)N2c3c4cc(ccc4ncc3CNC2=O)c5cc(c(c(c5)Cl)O)Cl |
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IUPAC InChI | InChI=1S/C26H28Cl2N4O2/c1-31(2)14-15-3-6-19(7-4-15)32-24-18(13-30-26(32)34)12-29-23-8-5-16(9-20(23)24)17-10-21(27)25(33)22(28)11-17/h5,8-12,15,19,33H,3-4,6-7,13-14H2,1-2H3,(H,30,34)/t15-,19- |
IUPAC InChI key | FUVRHGKKWNNBJX-RHDGDCLCSA-N |
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wwPDB Information |
Atom count
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62 (34 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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2016-11-15
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Last modified at
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2017-11-17
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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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