BioLiP

PDB

BioLiP

PDB CCD ID:

JQX

Number of entries in BioLiP:

Chemical formula:

C22 H24 Br Cl N2 O2

InChI:

InChI=1S/C22H24BrClN2O2/c1-28-20-4-2-3-19(21(20)23)22(27)26-12-11-25-13-16(7-10-18(25)14-26)15-5-8-17(24)9-6-15/h2-6,8-9,16,18H,7,10-14H2,1H3/t16-,18+/m0/s1

InChIKey:

BKTASVDLNMGMFP-FUHWJXTLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]3C2)c4ccc(cc4)Cl
OpenEye OEToolkits 2.0.7	COc1cccc(c1Br)C(=O)N2CCN3CC(CCC3C2)c4ccc(cc4)Cl
CACTVS 3.385	COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[CH]3C2)c4ccc(Cl)cc4

Name:

[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone

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).