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D0S : Summary
Code
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D0S
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One-letter code
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X
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Molecule name
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N-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
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Systematic names
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Formula
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C26 H31 N7 O2 S
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Formal charge
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0
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Molecular weight
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505.635 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c5(c4ccn3c(c(c2nc(N1CC(O)C1)cc(C(NCC(C)N(CC)CC)=O)c2)cn3)n4)cccs5 |
SMILES
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CACTVS |
3.385 |
CCN(CC)[CH](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN(CC)C(C)CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5 |
Canonical SMILES
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CACTVS |
3.385 |
CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5 |
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IUPAC InChI | InChI=1S/C26H31N7O2S/c1-4-31(5-2)17(3)13-27-26(35)18-11-22(29-24(12-18)32-15-19(34)16-32)20-14-28-33-9-8-21(30-25(20)33)23-7-6-10-36-23/h6-12,14,17,19,34H,4-5,13,15-16H2,1-3H3,(H,27,35)/t17-/m0/s1 |
IUPAC InChI key | OFBABNCAYHDFSH-KRWDZBQOSA-N |
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wwPDB Information |
Atom count
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67 (36 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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2017-10-13
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Last modified at
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2017-11-24
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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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