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LBK : Summary
Code
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LBK
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One-letter code
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X
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Molecule name
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6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
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Systematic names
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Formula
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C18 H19 N3 O2
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Formal charge
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0
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Molecular weight
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309.362 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1cc2ncnc(N[CH](C)c3ccccc3)c2cc1OC |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(c1ccccc1)Nc2c3cc(c(cc3ncn2)OC)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@H](c1ccccc1)Nc2c3cc(c(cc3ncn2)OC)OC |
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IUPAC InChI | InChI=1S/C18H19N3O2/c1-12(13-7-5-4-6-8-13)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h4-12H,1-3H3,(H,19,20,21)/t12-/m1/s1 |
IUPAC InChI key | RJFMUYZWDLSYSX-GFCCVEGCSA-N |
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wwPDB Information |
Atom count
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42 (23 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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2019-08-02
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Last modified at
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2020-08-21
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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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