BioLiP

PDB

BioLiP

PDB CCD ID:

A1EA3

Number of entries in BioLiP:

Chemical formula:

C24 H31 N O3

InChI:

InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3/t22-/m0/s1

InChIKey:

QKYBZJLEMOZFFU-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(CN(C)C)C3(CCCCC3)O
CACTVS 3.385	CN(C)C[C@@H](c1ccc(OC(=O)c2ccc(C)cc2)cc1)C3(O)CCCCC3
CACTVS 3.385	CN(C)C[CH](c1ccc(OC(=O)c2ccc(C)cc2)cc1)C3(O)CCCCC3
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C(=O)Oc2ccc(cc2)[C@H](CN(C)C)C3(CCCCC3)O

Name:

[4-[(1~{R})-2-(dimethylamino)-1-(1-oxidanylcyclohexyl)ethyl]phenyl] 4-methylbenzoate;
Ansofaxine

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).