WP7

(4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE

Created:	2009-08-05
Last modified:	2011-06-04

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1 entries where WP7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	17

2D diagram of WP7

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Chemical Component Summary
Name	(4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
Systematic Name (OpenEye OEToolkits)	[4-[2-[(4S)-6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl]ethyl]piperazin-1-yl]-(furan-2-yl)methanone
Formula	C₂₆ H₂₇ Cl N₄ O₂
Molecular Weight	462.971
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N4CCN(CCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)CC4)c5occc5
SMILES	CACTVS	3.352	CC1=Nc2ccc(Cl)cc2[CH](N1CCN3CCN(CC3)C(=O)c4occc4)c5ccccc5
SMILES	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2C(N1CCN3CCN(CC3)C(=O)c4ccco4)c5ccccc5)Cl
Canonical SMILES	CACTVS	3.352	CC1=Nc2ccc(Cl)cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4occc4)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4ccco4)c5ccccc5)Cl
InChI	InChI	1.03	InChI=1S/C26H27ClN4O2/c1-19-28-23-10-9-21(27)18-22(23)25(20-6-3-2-4-7-20)31(19)16-13-29-11-14-30(15-12-29)26(32)24-8-5-17-33-24/h2-10,17-18,25H,11-16H2,1H3/t25-/m0/s1
InChIKey	InChI	1.03	LZBVDXKZVXPKHV-VWLOTQADSA-N

Related Resource References

Resource Name	Reference
PubChem	46912106

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.