BioLiP

PDB

BioLiP

PDB CCD ID:

93F

Number of entries in BioLiP:

Chemical formula:

C24 H31 N3 O

InChI:

InChI=1S/C24H31N3O/c1-25-15-16-27-21-12-14-26(13-6-8-18-7-3-4-11-23(18)28-2)17-20(21)19-9-5-10-22(25)24(19)27/h3-5,7,9-11,20-21H,6,8,12-17H2,1-2H3/t20-,21-/m0/s1

InChIKey:

WFYFRJAKNJVZMP-SFTDATJTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1CCCN2CC[CH]3[CH](C2)c4cccc5N(C)CCN3c45
OpenEye OEToolkits 2.0.7	CN1CCN2c3c1cccc3C4C2CCN(C4)CCCc5ccccc5OC
CACTVS 3.385	COc1ccccc1CCCN2CC[C@H]3[C@@H](C2)c4cccc5N(C)CCN3c45
OpenEye OEToolkits 2.0.7	CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN(C4)CCCc5ccccc5OC

Name:

(10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene

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).