BioLiP

PDB

BioLiP

PDB CCD ID:

SRJ

Number of entries in BioLiP:

Chemical formula:

C18 H25 N O2

InChI:

InChI=1S/C18H25NO2/c20-16(14-4-2-1-3-5-14)17-18(21)10-8-15(9-11-18)19(17)12-13-6-7-13/h1-5,13,15-17,20-21H,6-12H2/t15-,16-,17-,18-/m0/s1

InChIKey:

DSFDQDMNXHLFAV-XSLAGTTESA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]([CH]1N(CC2CC2)C3CCC1(O)CC3)c4ccccc4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(C2C3(CCC(N2CC4CC4)CC3)O)O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)[C@@H]([C@H]2C3(CCC(N2CC4CC4)CC3)O)O
CACTVS 3.385	O[C@H]([C@@H]1N(CC2CC2)C3CCC1(O)CC3)c4ccccc4

Name:

(3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol

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).