BioLiP

PDB

BioLiP

PDB CCD ID:

E39

Number of entries in BioLiP:

Chemical formula:

C14 H16 F N3

InChI:

InChI=1S/C14H16FN3/c1-9(2)18-13-5-3-4-11(15)10(13)6-14(18)12-7-16-8-17-12/h3-5,7-9,14H,6H2,1-2H3,(H,16,17)/t14-/m0/s1

InChIKey:

BIAKLJFRJUFBQE-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)N1c2cccc(c2CC1c3cnc[nH]3)F
CACTVS 3.385	CC(C)N1[C@@H](Cc2c(F)cccc12)c3[nH]cnc3
CACTVS 3.385	CC(C)N1[CH](Cc2c(F)cccc12)c3[nH]cnc3
OpenEye OEToolkits 2.0.7	CC(C)N1c2cccc(c2C[C@H]1c3cnc[nH]3)F

Name:

(2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole

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).