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T9C : Summary
Code
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T9C
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One-letter code
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X
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Molecule name
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(S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid
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Systematic names
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Formula
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C26 H19 N3 O6
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Formal charge
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0
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Molecular weight
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469.446 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1ccc2c(NC(=O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc2c(c1)NC(=O)C2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc2c(NC(=O)[C@@]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc2c(c1)NC(=O)[C@]2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5 |
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IUPAC InChI | InChI=1S/C26H19N3O6/c1-13-2-6-19-21(8-13)29-25(35)26(19,16-11-27-28-12-16)20-10-14(4-7-22(20)30)17-5-3-15(23(31)32)9-18(17)24(33)34/h2-12,30H,1H3,(H,27,28)(H,29,35)(H,31,32)(H,33,34)/t26-/m1/s1 |
IUPAC InChI key | QNQTUANCNUSMBX-AREMUKBSSA-N |
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wwPDB Information |
Atom count
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54 (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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2023-01-04
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Last modified at
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2023-09-08
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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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