BioLiP

PDB

BioLiP

PDB CCD ID:

FXR

Number of entries in BioLiP:

Chemical formula:

C19 H16 N6 O2

InChI:

InChI=1S/C19H16N6O2/c1-11-4-3-7-25-17(11)24-16-14(19(25)27)8-13(15(20)23-16)18(26)22-10-12-5-2-6-21-9-12/h2-9H,10H2,1H3,(H2,20,23)(H,22,26)

InChIKey:

FDRSMDXOIMNVLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CC=CN2C1=Nc3c(cc(c(n3)N)C(=O)NCc4cccnc4)C2=O
CACTVS 3.385	CC1=CC=CN2C(=O)c3cc(c(N)nc3N=C12)C(=O)NCc4cccnc4

Name:

6-azanyl-11-methyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide

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).