RJN

BENZYL N-{[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]METHYL}CARBAMATE

Created:	2015-03-27
Last modified:	2016-04-13

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1 entries where RJN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	18

2D diagram of RJN

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Chemical Component Summary
Name	BENZYL N-{[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]METHYL}CARBAMATE
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) N-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]carbamate
Formula	C₂₃ H₁₉ N₃ O₃
Molecular Weight	385.415
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)COC(=O)NCc2ccc(cc2)C3=Nc4ccccc4C(=O)N3
Canonical SMILES	CACTVS	3.385	O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)COC(=O)NCc2ccc(cc2)C3=Nc4ccccc4C(=O)N3
InChI	InChI	1.03	InChI=1S/C23H19N3O3/c27-22-19-8-4-5-9-20(19)25-21(26-22)18-12-10-16(11-13-18)14-24-23(28)29-15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,28)(H,25,26,27)
InChIKey	InChI	1.03	SAIBPCDKEKGITF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3828579
PubChem	135566971, 118986990
ChEMBL	CHEMBL3828579

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.