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9S0 : Summary
Code
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9S0
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One-letter code
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X
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Molecule name
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(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
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Systematic names
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Formula
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C17 H17 N5 O5
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Formal charge
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0
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Molecular weight
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371.347 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O2c3c(C(c1cc(OC)c(c(c1)N(=O)=O)O)C(=C2N)C#N)c(CCC)nn3 |
SMILES
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CACTVS |
3.385 |
CCCc1n[nH]c2OC(=C(C#N)[CH](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCc1c2c([nH]n1)OC(=C(C2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N |
Canonical SMILES
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CACTVS |
3.385 |
CCCc1n[nH]c2OC(=C(C#N)[C@H](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCc1c2c([nH]n1)OC(=C([C@@H]2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N |
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IUPAC InChI | InChI=1S/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)/t13-/m0/s1 |
IUPAC InChI key | RWKXJNWNTFOJQN-ZDUSSCGKSA-N |
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wwPDB Information |
Atom count
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44 (27 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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2018-07-05
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Last modified at
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2019-06-28
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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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