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OFJ : Summary
Code
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OFJ
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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-carbamoylbenzoic acid
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Systematic names
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Formula
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C22 H18 N6 O5
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Formal charge
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0
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Molecular weight
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446.416 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(Nc3c(C(=O)O)ccc(C(N)=O)c3)=O)C(NC(=N4)N)=O |
SMILES
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CACTVS |
3.385 |
NC(=O)c1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1 |
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(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)c1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1 |
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(=O)N |
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IUPAC InChI | InChI=1S/C22H18N6O5/c23-17(29)12-5-6-14(21(32)33)15(8-12)26-19(30)11-3-1-10(2-4-11)7-13-9-25-18-16(13)20(31)28-22(24)27-18/h1-6,8-9H,7H2,(H2,23,29)(H,26,30)(H,32,33)(H4,24,25,27,28,31) |
IUPAC InChI key | ZFQOKUXSWWJOFS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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51 (33 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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