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HUJ : Summary
Code
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HUJ
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One-letter code
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X
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Molecule name
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[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron
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Systematic names
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Formula
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C20 H31 B N5 O8
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Formal charge
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0
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Molecular weight
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480.3 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N[CH](CC(C)C)[B](O)(O)O)c(OC)c1OC |
SMILES
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OpenEye OEToolkits |
2.0.6 |
B(C(CC(C)C)NC(=O)c1cn(nn1)CCNC(=O)c2ccc(c(c2OC)OC)OC)(O)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N[C@@H](CC(C)C)[B](O)(O)O)c(OC)c1OC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
B(C(CC(C)C)NC(=O)c1cn(nn1)CCNC(=O)c2ccc(c(c2OC)OC)OC)(O)(O)O |
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IUPAC InChI | InChI=1S/C20H31BN5O8/c1-12(2)10-16(21(29,30)31)23-20(28)14-11-26(25-24-14)9-8-22-19(27)13-6-7-15(32-3)18(34-5)17(13)33-4/h6-7,11-12,16,29-31H,8-10H2,1-5H3,(H,22,27)(H,23,28)/t16-/m0/s1 |
IUPAC InChI key | BKCQATOXENTEDK-INIZCTEOSA-N |
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wwPDB Information |
Atom count
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65 (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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2018-07-20
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Last modified at
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2019-09-06
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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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