BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7O

Number of entries in BioLiP:

Chemical formula:

C24 H32 N2 O2

InChI:

InChI=1S/C24H32N2O2/c27-23-9-4-8-22(16-23)21-10-13-25(14-11-21)18-24-19-26(12-5-15-28-24)17-20-6-2-1-3-7-20/h1-4,6-9,16,21,24,27H,5,10-15,17-19H2/t24-/m0/s1

InChIKey:

UQIBNGMNYAIMIZ-DEOSSOPVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CCCOC(C2)CN3CCC(CC3)c4cccc(c4)O
CACTVS 3.385	Oc1cccc(c1)C2CCN(CC2)C[C@H]3CN(CCCO3)Cc4ccccc4
CACTVS 3.385	Oc1cccc(c1)C2CCN(CC2)C[CH]3CN(CCCO3)Cc4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CCCO[C@H](C2)CN3CCC(CC3)c4cccc(c4)O

Name:

3-[1-[[(2~{S})-4-(phenylmethyl)-1,4-oxazepan-2-yl]methyl]piperidin-4-yl]phenol

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).