WPE

N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ETHYL}FURAN-2-CARBOXAMIDE

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

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1 entries where WPE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	17

2D diagram of WPE

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Chemical Component Summary
Name	N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ETHYL}FURAN-2-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)	N-[2-[(4S)-6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl]ethyl]furan-2-carboxamide
Formula	C₂₂ H₂₀ Cl N₃ O₂
Molecular Weight	393.866
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)c4occc4
SMILES	CACTVS	3.352	CC1=Nc2ccc(Cl)cc2[CH](N1CCNC(=O)c3occc3)c4ccccc4
SMILES	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2C(N1CCNC(=O)c3ccco3)c4ccccc4)Cl
Canonical SMILES	CACTVS	3.352	CC1=Nc2ccc(Cl)cc2[C@@H](N1CCNC(=O)c3occc3)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2[C@@H](N1CCNC(=O)c3ccco3)c4ccccc4)Cl
InChI	InChI	1.03	InChI=1S/C22H20ClN3O2/c1-15-25-19-10-9-17(23)14-18(19)21(16-6-3-2-4-7-16)26(15)12-11-24-22(27)20-8-5-13-28-20/h2-10,13-14,21H,11-12H2,1H3,(H,24,27)/t21-/m0/s1
InChIKey	InChI	1.03	IPLMZBHGWQTVKV-NRFANRHFSA-N

Related Resource References

Resource Name	Reference
PubChem	46912107

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.