BioLiP

PDB

BioLiP

PDB CCD ID:

JOG

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O3

InChI:

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:

JCBMUSSCLKFNPY-MQYQWHSLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)NC(=O)N2CC(C3CC2CCC3O)O
CACTVS 3.385	O[C@H]1CC[C@@H]2C[C@H]1[C@@H](O)CN2C(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.6	c1ccc(cc1)NC(=O)N2C[C@@H]([C@@H]3C[C@H]2CC[C@@H]3O)O
ACDLabs 12.01	C2N(C1CCC(O)C(C1)C2O)C(=O)Nc3ccccc3
CACTVS 3.385	O[CH]1CC[CH]2C[CH]1[CH](O)CN2C(=O)Nc3ccccc3

Name:

(1R,4R,5R,6S)-4,6-dihydroxy-N-phenyl-2-azabicyclo[3.3.1]nonane-2-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).