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OTJ : Summary
Code
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OTJ
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One-letter code
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X
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Molecule name
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Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate
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Systematic names
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Formula
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C22 H22 Cl2 N8 O3
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Formal charge
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0
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Molecular weight
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517.368 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(OC)Nc1ccc(cc1)c2nc(nc2Cl)CNC(=O)CCc3cc(Cl)ccc3N4C=NNN4 |
SMILES
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CACTVS |
3.385 |
COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl |
SMILES
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OpenEye OEToolkits |
1.7.6 |
COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CCc3cc(ccc3N4C=NNN4)Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CCc3cc(ccc3N4C=NNN4)Cl)Cl |
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IUPAC InChI | InChI=1S/C22H22Cl2N8O3/c1-35-22(34)27-16-6-2-13(3-7-16)20-21(24)29-18(28-20)11-25-19(33)9-4-14-10-15(23)5-8-17(14)32-12-26-30-31-32/h2-3,5-8,10,12,30-31H,4,9,11H2,1H3,(H,25,33)(H,27,34)(H,28,29) |
IUPAC InChI key | JTVUNKGTKMZKDP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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57 (35 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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2014-02-26
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Last modified at
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2015-02-06
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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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