8P0

pyrene

Created:	2017-04-13
Last modified:	2018-04-25

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1 entries where 8P0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	19

2D diagram of 8P0

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Chemical Component Summary
Name	pyrene
Systematic Name (OpenEye OEToolkits)	pyrene
Formula	C₁₆ H₁₀
Molecular Weight	202.251
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc4c3c(c1)ccc2cccc(c23)cc4
SMILES	CACTVS	3.385	c1cc2ccc3cccc4ccc(c1)c2c34
SMILES	OpenEye OEToolkits	2.0.6	c1cc2ccc3cccc4c3c2c(c1)cc4
Canonical SMILES	CACTVS	3.385	c1cc2ccc3cccc4ccc(c1)c2c34
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc2ccc3cccc4c3c2c(c1)cc4
InChI	InChI	1.03	InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
InChIKey	InChI	1.03	BBEAQIROQSPTKN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL279564
PubChem	31423
ChEMBL	CHEMBL279564
ChEBI	CHEBI:39106
CCDC/CSD	BAZDAH, FARNOD, BEKQUE, GILHOB01, ELUGUP, GILHOB, ECUVIH, DEJYAS, BEFGIC, CEKBUP, AYEGAM, EHESIT, EHESUF, CUNWUD, CORPIJ, COYXOG, BORPII, AGOREW01, CUSZUM, GIKROJ, ELUGOJ, FETYAE, CUTBEZ, FUNJUT, BAZCUA, GIJBUZ, DINNAP, GAJBEA, GILJAP, BESNUL, AGOREW02, AGOREW, BITBOX, AGORAS01, BEXKAT, BITBUD, AXOHED, AXOHIH, GAGXUL, AXOJOP, EQOBIY, AXOHAZ, ATAMEQ, ASULOS, ATAMOA, EHUFEV
COD	4513629, 7207148, 4000244, 7050998, 7104200, 4513628, 1545857, 1545842, 7056866, 1560069, 7104201, 1545844, 1560059, 1545828, 1545853, 1560070, 4127145, 7056867, 1560058, 1545847, 2100607, 1560072, 2100608

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.