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Summary Geometry Related PDB entries

JOG

Summary

Name:	(1R,4R,5R,6S)-4,6-dihydroxy-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide
Formula:	C15 H20 N2 O3
Formal charge:	0
Formula weight:	276.331 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,4R,5R,6S)-4,6-dihydroxy-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide
OpenEye OEToolkits	2.0.6	(1~{R},4~{R},5~{R},6~{S})-4,6-bis(oxidanyl)-~{N}-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2N(C1CCC(O)C(C1)C2O)C(=O)Nc3ccccc3
InChI	InChI	1.03	InChI=1S/C15H20N2O3/c18-13-7-6-11-8-12(13)14(19)9-17(11)15(20)16-10-4-2-1-3-5-10/h1-5,11-14,18-19H,6-9H2,(H,16,20)/t11-,12-,13+,14+/m1/s1
InChIKey	InChI	1.03	JCBMUSSCLKFNPY-MQYQWHSLSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CC[C@@H]2C[C@H]1[C@@H](O)CN2C(=O)Nc3ccccc3
SMILES	CACTVS	3.385	O[CH]1CC[CH]2C[CH]1[CH](O)CN2C(=O)Nc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)NC(=O)N2C[C@@H]([C@@H]3C[C@H]2CC[C@@H]3O)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)NC(=O)N2CC(C3CC2CCC3O)O

218500

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