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Summary Geometry Related PDB entries

LQB

Summary

Name:	2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline
Formula:	C20 H20 N4 O2
Formal charge:	0
Formula weight:	348.398 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1~{H}-isoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3
InChIKey	InChI	1.03	PNNJMGGZMFGNDB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3
SMILES	CACTVS	3.385	Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCc4ccccc4C3)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCc4ccccc4C3)C

222415

건을2024-07-10부터공개중

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