BioLiP

PDB

BioLiP

PDB CCD ID:

DBN

Number of entries in BioLiP:

Chemical formula:

C23 H20 N6 S

InChI:

InChI=1S/C23H20N6S/c1-3-15(21-24-9-10-25-21)4-2-14(1)19-7-8-20(30-19)23-28-17-6-5-16(13-18(17)29-23)22-26-11-12-27-22/h1-8,13H,9-12H2,(H,24,25)(H,26,27)(H,28,29)

InChIKey:

KPAUDMFCLSTUBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2ccc(s2)c3[nH]c4cc(ccc4n3)C5=NCCN5)C6=NCCN6
ACDLabs 10.04	n3c2c(cc(C1=NCCN1)cc2)nc3c4sc(cc4)c6ccc(C5=NCCN5)cc6
CACTVS 3.341	C1CN=C(N1)c2ccc(cc2)c3sc(cc3)c4[nH]c5cc(ccc5n4)C6=NCCN6

Name:

6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE;
DB819

ZINC:

ZINC000033913599

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).