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CQF : Summary
Code
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CQF
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One-letter code
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X
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Molecule name
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(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
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Systematic names
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Formula
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C22 H21 Cl N6
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Formal charge
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0
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Molecular weight
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404.895 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1nnc2n1-c3ccc(cc3C(CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C |
Canonical SMILES
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CACTVS |
3.385 |
Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[C@@H](Nc5ccc(Cl)cc5)c3c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1nnc2n1-c3ccc(cc3[C@@H](CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C |
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IUPAC InChI | InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1 |
IUPAC InChI key | MDRXOFSNECSECW-HXUWFJFHSA-N |
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wwPDB Information |
Atom count
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50 (29 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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2019-05-13
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Last modified at
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2019-09-13
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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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