UB7

terephthalic acid

Created:	2020-05-06
Last modified:	2021-03-13

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9 entries where UB7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	6

2D diagram of UB7

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Chemical Component Summary
Name	terephthalic acid
Synonyms	benzene-1,4-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)	terephthalic acid
Formula	C₈ H₆ O₄
Molecular Weight	166.131
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)C(O)=O)C(=O)O
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey	InChI	1.03	KKEYFWRCBNTPAC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	22416364, 4356128, 7489
ChEMBL	CHEMBL1374420
ChEBI	CHEBI:15702
CCDC/CSD	HACBUJ, AJODOT, DOGZIJ, HOXBOO01, HOXBOO02, HOXBOO, HOXBOO03, HOXBOO05, HOXBOO04, EDITOD, HOHKEV, GEHTUJ, EWEBIS, FAXNEY, FAKJUY, DILTUP, HOWXAV01, HOWXAV02, CUMRAE, GAHFIF, FUZJEQ, IGOGES, HOWXAV, HITMUV, HOWXAV03, FAFNAD, HOWXAV04, HOWXAV05, EFAWUF, IKAHUX, ITORIT, DOXGUV, HIWHAZ, HOWZIF, HOWZIF01, DIJBEE, HOWZIF02, HOWZIF04, AYOGAY, HOWZIF03, BASYUR, BASYUR01, AYIWIQ, HOWZIF05
COD	2018381, 2222692, 4130843, 4130844, 4130845, 2013967, 2008081, 7208191

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.