BioLiP

PDB

BioLiP

PDB CCD ID:

812

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O

InChI:

InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1

InChIKey:

HITMFLNAOQIZSN-QGZVFWFLSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O(c2ccc(NCc1ccccc1)cc2)CC3NCCC3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CNc2ccc(cc2)OCC3CCCN3
CACTVS 3.341	C1CN[CH](C1)COc2ccc(NCc3ccccc3)cc2
CACTVS 3.341	C1CN[C@H](C1)COc2ccc(NCc3ccccc3)cc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CNc2ccc(cc2)OC[C@H]3CCCN3

Name:

N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

ChEMBL:

CHEMBL570775

DrugBank:

DB07260

ZINC:

ZINC000039257801

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).