3GQ

benzene-1,2,3-tricarboxylic acid

Created:	2014-08-19
Last modified:	2014-12-10

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2 entries where 3GQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	21
Aromatic Bond Count	6

2D diagram of 3GQ

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Chemical Component Summary
Name	benzene-1,2,3-tricarboxylic acid
Systematic Name (OpenEye OEToolkits)	benzene-1,2,3-tricarboxylic acid
Formula	C₉ H₆ O₆
Molecular Weight	210.14
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cccc(C(=O)O)c1C(=O)O
SMILES	CACTVS	3.385	OC(=O)c1cccc(C(O)=O)c1C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)C(=O)O)C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cccc(C(O)=O)c1C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)C(=O)O)C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKey	InChI	1.03	UJMDYLWCYJJYMO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11288
ChEMBL	CHEMBL1161013
CCDC/CSD	YECBEO, LIQSIQ, NUPXEC, YECBUE, YECCAL, BENTAC01, YECBAK, YECBOY, KASYEJ, PUJWAV, EVOWER, PUJVUO, LIQSOW, YECBIS, BENTAC02, UKOLUE
COD	2021398, 2015036, 2013969, 2021399

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.