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B1J : Summary
Code
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B1J
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One-letter code
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X
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Molecule name
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[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
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Systematic names
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Formula
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C9 H8 Cl N3 O
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Formal charge
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0
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Molecular weight
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209.632 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OCc1cn(nn1)c2ccc(Cl)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1n2cc(nn2)CO)Cl |
Canonical SMILES
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CACTVS |
3.385 |
OCc1cn(nn1)c2ccc(Cl)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1n2cc(nn2)CO)Cl |
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IUPAC InChI | InChI=1S/C9H8ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-5,14H,6H2 |
IUPAC InChI key | CAHIFLPAMJOAGI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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22 (14 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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2017-07-28
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Last modified at
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2018-08-03
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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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