J3C

(7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol

Created:	2021-03-30
Last modified:	2021-09-01

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3 entries where J3C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	3
Bond Count	45
Aromatic Bond Count	16

2D diagram of J3C

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Chemical Component Summary
Name	(7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol
Systematic Name (OpenEye OEToolkits)	(7~{R},8~{R},9~{S})-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol
Formula	C₁₈ H₁₉ N₃ O₂
Molecular Weight	309.362
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1nc2n(ccc3[CH](O)[CH](O)[CH](Nc23)c4ccccc4)c1C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n2ccc3c(c2n1)NC(C(C3O)O)c4ccccc4)C
Canonical SMILES	CACTVS	3.385	Cc1nc2n(ccc3[C@@H](O)[C@H](O)[C@@H](Nc23)c4ccccc4)c1C
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n2ccc3c(c2n1)N[C@H]([C@H]([C@@H]3O)O)c4ccccc4)C
InChI	InChI	1.03	InChI=1S/C18H19N3O2/c1-10-11(2)21-9-8-13-15(18(21)19-10)20-14(17(23)16(13)22)12-6-4-3-5-7-12/h3-9,14,16-17,20,22-23H,1-2H3/t14-,16+,17+/m0/s1
InChIKey	InChI	1.03	FHHGNULEXOWEKU-USXIJHARSA-N

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.