BioLiP

PDB

BioLiP

PDB CCD ID:

804

Number of entries in BioLiP:

Chemical formula:

C28 H27 N5

InChI:

InChI=1S/C28H27N5/c1-13-29-27(30-14-1)22-9-5-20(6-10-22)19-3-7-21(8-4-19)25-17-23-11-12-24(18-26(23)33-25)28-31-15-2-16-32-28/h3-12,17-18,33H,1-2,13-16H2,(H,29,30)(H,31,32)

InChIKey:

VZIHOYLEOYSFAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C1CNC(=NC1)c2ccc(cc2)c3ccc(cc3)c4[nH]c5cc(ccc5c4)C6=NCCCN6
OpenEye OEToolkits 1.7.2	c1cc(ccc1c2ccc(cc2)C3=NCCCN3)c4cc5ccc(cc5[nH]4)C6=NCCCN6
ACDLabs 12.01	N6=C(c1cc5c(cc1)cc(c4ccc(c3ccc(C2=NCCCN2)cc3)cc4)n5)NCCC6

Name:

6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole;
DB1804

ZINC:

ZINC000095920750

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).