S3N

7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one

Created:	2015-04-09
Last modified:	2016-04-13

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1 entries where S3N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	12

2D diagram of S3N

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Chemical Component Summary
Name	7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
Systematic Name (OpenEye OEToolkits)	7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
Formula	C₂₀ H₁₆ F₃ N₃ O₂
Molecular Weight	387.355
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O)C(F)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1ccc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C20H16F3N3O2/c21-20(22,23)13-4-1-11(2-5-13)18(27)16-9-24-8-15(16)12-3-6-14-17(7-12)25-10-26-19(14)28/h1-7,10,15-16,24H,8-9H2,(H,25,26,28)/t15-,16+/m1/s1
InChIKey	InChI	1.03	XZRRVVLAMWXVRY-CVEARBPZSA-N

Related Resource References

Resource Name	Reference
PubChem	135566976, 118986992

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.