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Summary Geometry Related PDB entries

AQ0

Summary

Name:	2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
Formula:	C19 H17 N3 O2
Formal charge:	0
Formula weight:	319.357 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
OpenEye OEToolkits	2.0.6	2-(4-azidocyclohexyl)benzo[h]chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c3c(c2OC(C1CCC(CC1)\N=[N+]=[N-])=CC(=O)c2cc3)ccc4
InChI	InChI	1.03	InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+
InChIKey	InChI	1.03	MCMLNAPQDOZTMY-OKILXGFUSA-N
SMILES_CANONICAL	CACTVS	3.385	[N-]=[N+]=N[C@@H]1CC[C@@H](CC1)C2=CC(=O)c3ccc4ccccc4c3O2
SMILES	CACTVS	3.385	[N-]=[N+]=N[CH]1CC[CH](CC1)C2=CC(=O)c3ccc4ccccc4c3O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)ccc3c2OC(=CC3=O)C4CCC(CC4)N=[N+]=[N-]
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)ccc3c2OC(=CC3=O)C4CCC(CC4)N=[N+]=[N-]

222415

건을2024-07-10부터공개중

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