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0YJ : Summary
Code
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0YJ
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One-letter code
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X
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Molecule name
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7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide
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Systematic names
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Formula
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C27 H32 N6 O2
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Formal charge
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0
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Molecular weight
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472.582 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(C)C)c2cc1cccc(c1n2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)NC(=O)c1[nH]c2c(NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C)cccc2c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc4c3[nH]c(c4)C(=O)NC(C)C |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)NC(=O)c1[nH]c2c(NC(=O)Nc3cc(nn3c4ccc(C)cc4)C(C)(C)C)cccc2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc4c3[nH]c(c4)C(=O)NC(C)C |
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IUPAC InChI | InChI=1S/C27H32N6O2/c1-16(2)28-25(34)21-14-18-8-7-9-20(24(18)29-21)30-26(35)31-23-15-22(27(4,5)6)32-33(23)19-12-10-17(3)11-13-19/h7-16,29H,1-6H3,(H,28,34)(H2,30,31,35) |
IUPAC InChI key | WGABQSVUYBMTBW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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67 (35 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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2012-09-13
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Last modified at
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2012-11-23
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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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