BioLiP

PDB

BioLiP

PDB CCD ID:

A1EFR

Number of entries in BioLiP:

Chemical formula:

C24 H32 N2 O3

InChI:

InChI=1S/C24H32N2O3/c1-3-7-20-10-11-23(24(16-20)28-2)29-19-22(27)18-26-14-12-25(13-15-26)17-21-8-5-4-6-9-21/h3-11,16,22,27H,12-15,17-19H2,1-2H3/b7-3+/t22-/m0/s1

InChIKey:

GXTSPQLTLPKKOH-RJOTYRNVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(C=CC)ccc1OC[CH](O)CN2CCN(CC2)Cc3ccccc3
OpenEye OEToolkits 2.0.7	CC=Cc1ccc(c(c1)OC)OCC(CN2CCN(CC2)Cc3ccccc3)O
CACTVS 3.385	COc1cc(\C=C\C)ccc1OC[C@@H](O)CN2CCN(CC2)Cc3ccccc3
OpenEye OEToolkits 2.0.7	C/C=C/c1ccc(c(c1)OC)OC[C@H](CN2CCN(CC2)Cc3ccccc3)O

Name:

(2~{S})-1-[2-methoxy-4-[(~{E})-prop-1-enyl]phenoxy]-3-[4-(phenylmethyl)piperazin-1-yl]propan-2-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).