BioLiP

PDB

BioLiP

PDB CCD ID:

E1L

Number of entries in BioLiP:

Chemical formula:

C19 H16 F3 N3 O S

InChI:

InChI=1S/C19H16F3N3OS/c20-19(21,22)26-13-7-5-12(6-8-13)23-18(27)25-10-9-15-14-3-1-2-4-16(14)24-17(15)11-25/h1-8,24H,9-11H2,(H,23,27)

InChIKey:

CIBLQSZGHJTWDN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)Oc1ccc(NC(=S)N2CCc3c(C2)[nH]c4ccccc34)cc1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=S)Nc4ccc(cc4)OC(F)(F)F

Name:

N-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide

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).