T9C

(S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid

Created:	2023-01-04
Last modified:	2023-09-13

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1 entries where T9C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	58
Aromatic Bond Count	23

2D diagram of T9C

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Chemical Component Summary
Name	(S)-4'-hydroxy-3'-(6-methyl-2-oxo-3-(1H-pyrazol-4-yl)indolin-3-yl)-[1,1'-biphenyl]-2,4-dicarboxylic acid
Synonyms	4-[3-[(3S)-6-methyl-2-oxidanylidene-3-(1H-pyrazol-4-yl)-1H-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)	4-[3-[(3~{S})-6-methyl-2-oxidanylidene-3-(1~{H}-pyrazol-4-yl)-1~{H}-indol-3-yl]-4-oxidanyl-phenyl]benzene-1,3-dicarboxylic acid
Formula	C₂₆ H₁₉ N₃ O₆
Molecular Weight	469.446
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ccc2c(NC(=O)[C]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)NC(=O)C2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5
Canonical SMILES	CACTVS	3.385	Cc1ccc2c(NC(=O)[C@@]2(c3c[nH]nc3)c4cc(ccc4O)c5ccc(cc5C(O)=O)C(O)=O)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)NC(=O)[C@]2(c3cc(ccc3O)c4ccc(cc4C(=O)O)C(=O)O)c5c[nH]nc5
InChI	InChI	1.06	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
InChIKey	InChI	1.06	QNQTUANCNUSMBX-AREMUKBSSA-N

Related Resource References

Resource Name	Reference
PubChem	168477827

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