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OG1 : Summary
Code
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OG1
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One-letter code
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X
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Molecule name
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2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid
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Systematic names
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Formula
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C22 H16 N6 O4
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Formal charge
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0
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Molecular weight
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428.4 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c14c(c(cn1)Cc2ccc(cc2)C(Nc3cc(ccc3C(=O)O)C#N)=O)C(=O)NC(=N4)N |
SMILES
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CACTVS |
3.385 |
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C#N)c2C(=O)N1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C#N |
Canonical SMILES
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CACTVS |
3.385 |
NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C#N)c2C(=O)N1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C#N |
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IUPAC InChI | InChI=1S/C22H16N6O4/c23-9-12-3-6-15(21(31)32)16(8-12)26-19(29)13-4-1-11(2-5-13)7-14-10-25-18-17(14)20(30)28-22(24)27-18/h1-6,8,10H,7H2,(H,26,29)(H,31,32)(H4,24,25,27,28,30) |
IUPAC InChI key | MEWIMDIPLNOYGN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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48 (32 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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2019-06-24
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Last modified at
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2019-09-27
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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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