WP5

METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ACETATE

Created:	2009-08-03
Last modified:	2011-06-04

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1 entries where WP5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	12

2D diagram of WP5

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Chemical Component Summary
Name	METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ACETATE
Systematic Name (OpenEye OEToolkits)	methyl 2-[(4S)-6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl]ethanoate
Formula	C₁₈ H₁₇ Br N₂ O₂
Molecular Weight	373.244
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc2ccc1N=C(N(C(c1c2)c3ccccc3)CC(=O)OC)C
SMILES	CACTVS	3.352	COC(=O)CN1[CH](c2ccccc2)c3cc(Br)ccc3N=C1C
SMILES	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2C(N1CC(=O)OC)c3ccccc3)Br
Canonical SMILES	CACTVS	3.352	COC(=O)CN1[C@@H](c2ccccc2)c3cc(Br)ccc3N=C1C
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC1=Nc2ccc(cc2[C@@H](N1CC(=O)OC)c3ccccc3)Br
InChI	InChI	1.03	InChI=1S/C18H17BrN2O2/c1-12-20-16-9-8-14(19)10-15(16)18(13-6-4-3-5-7-13)21(12)11-17(22)23-2/h3-10,18H,11H2,1-2H3/t18-/m0/s1
InChIKey	InChI	1.03	ZWSKQYINLNUCMK-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	1000214

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.