BioLiP

PDB

BioLiP

PDB CCD ID:

AWR

Number of entries in BioLiP:

Chemical formula:

C17 H18 F3 N3 O

InChI:

InChI=1S/C17H18F3N3O/c1-24-11-4-5-12-13-6-8-22-16(17(18,19)20)15(13)23(14(12)10-11)9-3-2-7-21/h4-6,8,10H,2-3,7,9,21H2,1H3

InChIKey:

JVBWXORXTBDUMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc2c3ccnc(c3n(c2c1)CCCCN)C(F)(F)F
CACTVS 3.385	COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F
ACDLabs 12.01	FC(F)(F)c3nccc2c1c(cc(OC)cc1)n(c23)CCCCN

Name:

4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine

ChEMBL:

CHEMBL2012574

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).