BioLiP

PDB

BioLiP

PDB CCD ID:

PUO

Number of entries in BioLiP:

Chemical formula:

C24 H24 Cl F N2 O3

InChI:

InChI=1S/C24H24ClFN2O3/c1-3-6-15-11-16-12-27-9-10-28(20(30)4-2)13-17(27)14-31-24(16)23(26)21(15)22-18(25)7-5-8-19(22)29/h5,7-8,11,17,29H,4,9-10,12-14H2,1-2H3/t17-/m1/s1

InChIKey:

JBRIYRDJXQTWRH-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c4c(cccc4Cl)O)C#CC
OpenEye OEToolkits 3.1.0.0	CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4c(cccc4Cl)O)C#CC
CACTVS 3.385	CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
CACTVS 3.385	CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl

Name:

1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one

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).