BioLiP

PDB

BioLiP

PDB CCD ID:

374

Number of entries in BioLiP:

Chemical formula:

C22 H24 F2 N2 O4

InChI:

InChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3/t13-,14-/m1/s1

InChIKey:

AXEACVXVOQJBDU-ZIAGYGMSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(c(F)c1)C(=O)N2C[CH](C)N([CH](C)C2)C(=O)c3ccc(OC)cc3F
CACTVS 3.385	COc1ccc(c(F)c1)C(=O)N2C[C@@H](C)N([C@H](C)C2)C(=O)c3ccc(OC)cc3F
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(C[C@H](N1C(=O)c2ccc(cc2F)OC)C)C(=O)c3ccc(cc3F)OC
OpenEye OEToolkits 2.0.7	CC1CN(CC(N1C(=O)c2ccc(cc2F)OC)C)C(=O)c3ccc(cc3F)OC

Name:

(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone

ChEMBL:

CHEMBL4636473

ZINC:

ZINC000170610436

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).