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CVL : Summary
Code
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CVL
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One-letter code
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X
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Molecule name
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5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
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Systematic names
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Formula
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C26 H32 N6 O4
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Formal charge
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0
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Molecular weight
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492.57 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C |
SMILES
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OpenEye OEToolkits |
2.0.5 |
CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4)OC)(C)C |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4)OC)(C)C |
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IUPAC InChI | InChI=1S/C26H32N6O4/c1-17(2)32-25(33)26(3,4)23(29-32)19-10-13-21(34-5)22(16-19)36-15-7-6-14-35-20-11-8-18(9-12-20)24-27-30-31-28-24/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,27,28,30,31) |
IUPAC InChI key | LSMMVMRAIOYJHV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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68 (36 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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2016-06-13
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Last modified at
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2018-03-09
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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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