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SRE : Summary
Code
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SRE
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One-letter code
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X
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Molecule name
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(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
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Systematic names
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Formula
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C17 H17 Cl2 N
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Formal charge
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0
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Molecular weight
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306.23 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1ccc(cc1Cl)C3c2c(cccc2)C(NC)CC3 |
SMILES
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CACTVS |
3.341 |
CN[CH]1CC[CH](c2ccc(Cl)c(Cl)c2)c3ccccc13 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl |
Canonical SMILES
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CACTVS |
3.341 |
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl |
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IUPAC InChI | InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 |
IUPAC InChI key | VGKDLMBJGBXTGI-SJCJKPOMSA-N |
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wwPDB Information |
Atom count
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37 (20 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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2009-04-03
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Last modified at
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2020-06-17
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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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