PTK

pyrene-1,3,6,8-tetrasulfonic acid

Created:	2009-08-27
Last modified:	2021-03-13

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4 entries where PTK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	19

2D diagram of PTK

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Chemical Component Summary
Name	pyrene-1,3,6,8-tetrasulfonic acid
Synonyms	1,3,6,8-pyrenetetrasulfonic acid
Systematic Name (OpenEye OEToolkits)	pyrene-1,3,6,8-tetrasulfonic acid
Formula	C₁₆ H₁₀ O₁₂ S₄
Molecular Weight	522.503
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=S(=O)(O)c4cc(c2ccc1c(cc(c3c1c2c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
SMILES	CACTVS	3.352	O[S](=O)(=O)c1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
Canonical SMILES	CACTVS	3.352	O[S](=O)(=O)c1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C16H10O12S4/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKey	InChI	1.03	CZLSHVQVNDDHDQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	81017
CCDC/CSD	XOMGIR, XEGZUH, XOMGOX, EZOGAD, EZOFUW, AVUMIO, EZOGIL, PEDKAM, LUNVEX, XEGZER, XEGZIV, EZOGEH, XEGZOB, RAWDIF, EZOGOR, XOMGEN02, RAWDEB, FASVAA, FASVII, FASVEE, FASSUR, FASSIF, FASRUQ
COD	7115927, 1544323, 1544320, 1518541, 1544322

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.