BKV

7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

Created:	2014-10-30
Last modified:	2016-01-20

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1 entries where BKV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	17

2D diagram of BKV

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Chemical Component Summary
Name	7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)	7-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
Formula	C₁₈ H₁₂ Br N₃ O
Molecular Weight	366.211
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(cc1)n3cc(c2C(=O)NC=Nc23)c4ccccc4
SMILES	CACTVS	3.385	Brc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2cn(c3c2C(=O)NC=N3)c4ccc(cc4)Br
Canonical SMILES	CACTVS	3.385	Brc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2cn(c3c2C(=O)NC=N3)c4ccc(cc4)Br
InChI	InChI	1.03	InChI=1S/C18H12BrN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
InChIKey	InChI	1.03	PNDQJUVRRFIFTM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2049550, 135493519
ChEMBL	CHEMBL1423878

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.