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0KQ : Summary
Code
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0KQ
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One-letter code
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X
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Molecule name
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(2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
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Systematic names
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Formula
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C18 H17 Cl N4 O
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Formal charge
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0
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Molecular weight
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340.807 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1N(C(=[N@H])NC1(c3cccc(c2cc(Cl)cnc2)c3)C4CC4)C |
SMILES
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CACTVS |
3.370 |
CN1C(=N)N[C](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CN1C(=O)C(NC1=N)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4 |
Canonical SMILES
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CACTVS |
3.370 |
CN1C(=N)N[C@@](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
[H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4 |
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IUPAC InChI | InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)/t18-/m1/s1 |
IUPAC InChI key | SZDQNTKTWBPIBH-GOSISDBHSA-N |
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wwPDB Information |
Atom count
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41 (24 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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2012-02-06
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Last modified at
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2012-03-16
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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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