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9J2 : Summary
Code
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9J2
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One-letter code
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X
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Molecule name
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methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
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Systematic names
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Formula
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C22 H21 Cl N4 O3
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Formal charge
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0
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Molecular weight
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424.88 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1nnc2n1-c3cc(ccc3C(=NC2C(C)C(=O)OC)c4ccc(cc4)Cl)OC |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1nnc2n1-c3cc(ccc3C(=N[C@H]2[C@@H](C)C(=O)OC)c4ccc(cc4)Cl)OC |
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IUPAC InChI | InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-11-16(29-3)9-10-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1 |
IUPAC InChI key | AEUSGDQJZNZQBP-BLVKFPJESA-N |
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wwPDB Information |
Atom count
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51 (30 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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2017-05-24
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Last modified at
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2018-02-09
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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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