BioLiP

PDB

BioLiP

PDB CCD ID:

LFS

Number of entries in BioLiP:

Chemical formula:

C21 H22 F N3 O2

InChI:

InChI=1S/C21H22FN3O2/c1-15(2)16-5-9-19(10-6-16)24-21(26)27-20(13-25-12-11-23-14-25)17-3-7-18(22)8-4-17/h3-12,14-15,20H,13H2,1-2H3,(H,24,26)/t20-/m1/s1

InChIKey:

OMXCIRVMHPGVCD-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1ccc(NC(=O)O[CH](Cn2ccnc2)c3ccc(F)cc3)cc1
CACTVS 3.385	CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(F)cc3)cc1
OpenEye OEToolkits 1.7.6	CC(C)c1ccc(cc1)NC(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)F
OpenEye OEToolkits 1.7.6	CC(C)c1ccc(cc1)NC(=O)OC(Cn2ccnc2)c3ccc(cc3)F
ACDLabs 12.01	Fc1ccc(cc1)C(OC(=O)Nc2ccc(cc2)C(C)C)Cn3ccnc3

Name:

(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate

ChEMBL:

CHEMBL3318310

ZINC:

ZINC000073387306

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).