B87

4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine

Created:	2009-08-19
Last modified:	2011-06-04

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1 entries where B87 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	17

2D diagram of B87

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Chemical Component Summary
Name	4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine
Systematic Name (OpenEye OEToolkits)	2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-yl-ethanone
Formula	C₂₂ H₂₅ N₅ O S
Molecular Weight	407.532
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(N1CCCC1)CN5CCN(c4ncnc(c3sc2ccccc2c3)c4)CC5
SMILES	CACTVS	3.352	O=C(CN1CCN(CC1)c2cc(ncn2)c3sc4ccccc4c3)N5CCCC5
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)cc(s2)c3cc(ncn3)N4CCN(CC4)CC(=O)N5CCCC5
Canonical SMILES	CACTVS	3.352	O=C(CN1CCN(CC1)c2cc(ncn2)c3sc4ccccc4c3)N5CCCC5
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)cc(s2)c3cc(ncn3)N4CCN(CC4)CC(=O)N5CCCC5
InChI	InChI	1.03	InChI=1S/C22H25N5OS/c28-22(27-7-3-4-8-27)15-25-9-11-26(12-10-25)21-14-18(23-16-24-21)20-13-17-5-1-2-6-19(17)29-20/h1-2,5-6,13-14,16H,3-4,7-12,15H2
InChIKey	InChI	1.03	NDLZMZLRTHDNSQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46846243
ChEMBL	CHEMBL1081559

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.