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0SS : Summary
Code
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0SS
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One-letter code
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X
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Molecule name
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N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide
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Systematic names
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Formula
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C36 H49 N9 O2
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Formal charge
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0
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Molecular weight
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639.833 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)NCCN5CCN(C(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CC5 |
SMILES
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CACTVS |
3.370 |
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C |
Canonical SMILES
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CACTVS |
3.370 |
Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(cc5)C)C(C)(C)C |
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IUPAC InChI | InChI=1S/C36H49N9O2/c1-25-9-13-27(14-10-25)44-31(23-29(40-44)35(3,4)5)38-33(46)37-17-18-42-19-21-43(22-20-42)34(47)39-32-24-30(36(6,7)8)41-45(32)28-15-11-26(2)12-16-28/h9-16,23-24H,17-22H2,1-8H3,(H,39,47)(H2,37,38,46) |
IUPAC InChI key | DWTWTHMDBSOYDZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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96 (47 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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2012-05-24
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Last modified at
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2013-04-26
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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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