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7YM : Summary
Code
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7YM
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One-letter code
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X
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Molecule name
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N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide
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Systematic names
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Formula
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C24 H23 N9 O4
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Formal charge
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0
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Molecular weight
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501.497 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1onc(C)c1NC(=O)NCc2cccc(c2)n3ncc(C(=O)Nc4ccc5nc(N)[nH]c5c4)c3O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(on1)C)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)[nH]c(n5)N)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1onc(C)c1NC(=O)NCc2cccc(c2)n3ncc(C(=O)Nc4ccc5nc(N)[nH]c5c4)c3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(on1)C)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)[nH]c(n5)N)O |
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IUPAC InChI | InChI=1S/C24H23N9O4/c1-12-20(13(2)37-32-12)31-24(36)26-10-14-4-3-5-16(8-14)33-22(35)17(11-27-33)21(34)28-15-6-7-18-19(9-15)30-23(25)29-18/h3-9,11,35H,10H2,1-2H3,(H,28,34)(H3,25,29,30)(H2,26,31,36) |
IUPAC InChI key | XUIGQXOFQZKKAN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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60 (37 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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2016-12-13
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Last modified at
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2017-06-16
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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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