BioLiP

PDB

BioLiP

PDB CCD ID:

SB0

Number of entries in BioLiP:

Chemical formula:

C20 H21 F N4 O2

InChI:

InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3/t15-,16-

InChIKey:

ZQUSFAUAYSEREK-WKILWMFISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1nccc(n1)c2c(ncn2C3CCC(CC3)O)c4ccc(cc4)F
ACDLabs 12.01	Fc4ccc(c1ncn(c1c2nc(OC)ncc2)C3CCC(O)CC3)cc4
CACTVS 3.370	COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[CH]4CC[CH](O)CC4
CACTVS 3.370	COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)[C@@H]4CC[C@@H](O)CC4

Name:

trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol

ChEMBL:

CHEMBL97162

ZINC:

ZINC000147701032

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).